7-methoxy-3-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 531957
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C20H24N2O2S/c1-24-16-5-4-14-8-11-22(12-9-15(14)13-16)20(23)19-7-6-18(25-19)17-3-2-10-21-17/h4-7,13,17,21H,2-3,8-12H2,1H3
• InChIKey: BEXIKWWKYUPWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• LogD (pH = 7.4): 1.2148051
• Log P: 3.2358239
• 摩尔折射率: 101.2034 cm^3
• 极化性: 38.73641 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07246954

Provided by Chembridge

• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1