기본 정보
- CAS
337488-82-1- 표준 SMILES
CCOC(=O)c1c(NC(=O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)sc(C)c1C- InChIKey
CHRWOYKHTHQVLA-UHFFFAOYSA-N- 분자식
- C31H39N3O3S
- 평균 분자량
- 533.7 g/mol
이름 및 식별자
- 우선 이름
- ethyl 2-(2-(8-cyclohexyl-3a,4,5,6-tetrahydro-1H-pyrazino[3,2,1-jk]carbazol-3(2H)-yl)acetamido)-4,5-dimethylthiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
- 영어명
- ethyl 2-{[(8-cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
- 분자식
- C31H39N3O3S
- 분자량
- 533.72
이름 및 동의어
337488-82-1ethyl 2-(2-(8-cyclohexyl-3a,4,5,6-tetrahydro-1H-pyrazino[3,2,1-jk]carbazol-3(2H)-yl)acetamido)-4,5-dimethylthiophene-3-carboxylateSTK526810AKOS005460258Ethyl 2-[[2-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylateAH-262/37288003ethyl 2-{[(8-cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylateethyl 2-{[(8-cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate3-Thiophenecarboxylic acid, 2-[[2-(8-cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)acetyl]amino]-4,5-dimethyl-, ethyl ester
데이터베이스 식별자
- CAS
337488-82-1
물성
구조 계산 물성
- XLogP
- 7.4
- 극성 표면적
- 91.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 865
물리화학적 성질
- 끓는 점
- 726.4 · 726.4±60.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.82 · 13.82±0.70(Predicted)
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