5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)thiophene-2-carboxamide

• ChemBase编号: 829101
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: N1(C(=O)C2CC2)C(c2sc(C(=O)Nc3cc4c(cc3)COC4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)COC2)C1CC1
• InChI: InChI=1S/C21H22N2O3S/c24-20(22-16-6-5-14-11-26-12-15(14)10-16)19-8-7-18(27-19)17-2-1-9-23(17)21(25)13-3-4-13/h5-8,10,13,17H,1-4,9,11-12H2,(H,22,24)
• InChIKey: FRISOBULSHVUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(1,3-dihydro-2-benzofuran-5-yl)thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-N-(1,3-dihydro-2-benzofuran-5-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.999454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.151107
• LogD (pH = 7.4): 3.1510968
• Log P: 3.1511073
• 摩尔折射率: 105.8115 cm^3
• 极化性: 39.745808 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4