2-(3-methoxyphenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 487372
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C20H21N3O3/c1-26-16-5-2-4-13(11-16)18-6-3-9-23(18)20(25)21-15-7-8-17-14(10-15)12-19(24)22-17/h2,4-5,7-8,10-11,18H,3,6,9,12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: NNBMGRLVHBHJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.958986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4559336
• LogD (pH = 7.4): 2.4559324
• Log P: 2.4559336
• 摩尔折射率: 101.205 cm^3
• 极化性: 37.39883 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3