3-(3,4-dimethoxyphenyl)-10-isobutyryl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
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기본 정보
- CAS
523992-76-9- 표준 SMILES
COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(C)C)C3c2cccs2)cc1OC- InChIKey
YIEXZJKFOWCLTR-UHFFFAOYSA-N- 분자식
- C29H30N2O4S
- 평균 분자량
- 502.6 g/mol
- 단동위원소 질량
- 502.19262862
이름 및 식별자
- 우선 이름
- 3-(3,4-dimethoxyphenyl)-10-isobutyryl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- IUPAC
- 9-(3,4-dimethoxyphenyl)-5-(2-methylpropanoyl)-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
- 영어명
- 3-(3,4-dimethoxyphenyl)-10-isobutyryl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- 분자식
- C29H30N2O4S
- 분자량
- 502.62
이름 및 동의어
3-(3,4-dimethoxyphenyl)-10-isobutyryl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one523992-76-93-(3,4-dimethoxyphenyl)-10-(2-methylpropanoyl)-11-(thiophen-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneMFCD03488984STK025441STL039389AKOS002322963AKOS005693093AKOS0163208409-(3,4-dimethoxyphenyl)-5-(2-methylpropanoyl)-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-oneZINC000018284658ZINC000018284670
이름 더 보기
1H-Dibenzo[b,e][1,4]diazepin-1-one, 3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-10-(2-methyl-1-oxopropyl)-11-(2-thienyl)-
ST50763900AJ-292/41694799COc1ccc(cc1OC)C1CC(=O)C2=C(C1)Nc1ccccc1N(C2c1cccs1)C(=O)C(C)CCC(C)C(=O)N1C(C2=C(CC(CC2=O)C3=CC(=C(C=C3)OC)OC)NC4=CC=CC=C41)C5=CC=CS51-[3-(3,4-dimethoxyphenyl)-1-hydroxy-11-(thiophen-2-yl)-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-2-methylpropan-1-one3(34DIMETHOXYPHENYL)10(2METHYLPROPANOYL)11(2THIENYL)234TRIHYDRO5H11HBENZO(B)BENZO(21F)14DIAZEPIN1ONE3(34dimethoxyphenyl)10(2methylpropanoyl)11(thiophen2yl)23451011hexahydro1Hdibenzo(be)(14)diazepin1one3(34dimethoxyphenyl)10isobutyryl11(thiophen2yl)23451011hexahydro1Hdibenzo(be)(14)diazepin1one
물성
구조 계산 물성보충 중
- XLogP
- 4.9
- 극성 표면적
- 96.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 860
물리화학적 성질
- 끓는 점
- 703.4 · 703.4±60.0 °C(Predicted)
- 밀도
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.94 · 0.94±0.60(Predicted)
관련 반응
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