(2S)-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 859044
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1[C@H](C(=O)Nc2cc(C(=O)Nc3cc(OC)ccc3)ccc2)CCC1=O
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H19N3O4/c1-26-15-7-3-6-14(11-15)20-18(24)12-4-2-5-13(10-12)21-19(25)16-8-9-17(23)22-16/h2-7,10-11,16H,8-9H2,1H3,(H,20,24)(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: HKVILWXKUJDMGA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-5-oxopyrrolidine-2-carboxamide
• 别名: (2S)-N-(3-{[(3-methoxyphenyl)amino]carbonyl}phenyl)-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792294
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4788438
• LogD (pH = 7.4): 1.4786898
• Log P: 1.4788457
• 摩尔折射率: 98.3618 cm^3
• 极化性: 36.364197 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5