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

• ChemBase编号: 708284
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cnccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H20ClN3O3/c1-26-17-5-4-15(10-16(17)20)23-12-14(9-18(23)24)19(25)22-8-6-13-3-2-7-21-11-13/h2-5,7,10-11,14H,6,8-9,12H2,1H3,(H,22,25)
• InChIKey: HXAXEBXBFMHRLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2483544
• LogD (pH = 7.4): 1.3379403
• Log P: 1.3392459
• 摩尔折射率: 98.2157 cm^3
• 极化性: 38.02863 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6