2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
기본 정보
- CAS
1565827-99-7- 표준 SMILES
CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2- InChIKey
MRJCPWMBHXTRFB-HGAMEBRSSA-N- 분자식
- C29H32N2O5
- 평균 분자량
- 488.6 g/mol
개요
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is an aromatic ether.
이름 및 식별자
- 우선 이름
- 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
- IUPAC
- 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
- 영어명
- 1H-Pyrano[3,4-b]benzofuran-3-acetamide, 6-(dimethylamino)-3,4,4a,9a-tetrahydro-1-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]-, (1S,3S,4aS,9aR)-
- 분자식
- C29H32N2O5
- 분자량
- 488.57
이름 및 동의어
BRD04181565827-99-7BRD-04182-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide2-((1S,3S,4aS,9aR)-6-(Dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl)-N-(4-phenoxybenzyl)acetamideorb1698040SCHEMBL16980377CHEBI:95442GLXC-06184BRD0418?EX-A5186
이름 더 보기
BRD0418, 10 mM in DMSO2-((1S,3S,4aS,9aR)-6-(Dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl)-N-(4-phenoxybenzyl)acet amide1H-Pyrano[3,4-b]benzofuran-3-acetamide, 6-(dimethylamino)-3,4,4a,9a-tetrahydro-1-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]-, (1S,3S,4aS,9aR)-
AKOS040750906DA-61866TS-08688HY-123494CS-0082808H63262T30577BRD-K16410418-001-01-2
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 80.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 706
물리화학적 성질
- 끓는 점
- 718.7 · 718.7±60.0 °C(Predicted)
- 밀도
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 14.22 · 14.22±0.10(Predicted)
- 색상
- Light yellow to yellow
관련 반응
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