2-[5-(methylcarbamoyl)thiophen-2-yl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 636517
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: C(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C19H20N4O3S/c1-20-18(25)16-7-6-15(27-16)14-3-2-8-23(14)19(26)21-12-4-5-13-11(9-12)10-17(24)22-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,25)(H,21,26)(H,22,24)
• InChIKey: CABPVKDIEBWBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-{5-[(methylamino)carbonyl]-2-thienyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.90425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7332419
• LogD (pH = 7.4): 1.7332406
• Log P: 1.7332419
• 摩尔折射率: 105.3909 cm^3
• 极化性: 38.292725 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.25
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3