1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 416818
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCn1cccc1
• InChI: InChI=1S/C18H20ClN3O3/c1-25-16-5-4-14(11-15(16)19)22-12-13(10-17(22)23)18(24)20-6-9-21-7-2-3-8-21/h2-5,7-8,11,13H,6,9-10,12H2,1H3,(H,20,24)
• InChIKey: RFQSJPHPTIBDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(pyrrol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.559997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6490651
• LogD (pH = 7.4): 1.649065
• Log P: 1.6490651
• 摩尔折射率: 94.7495 cm^3
• 极化性: 36.642498 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6