N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 510916
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C19H22ClN3O3/c1-26-18-12-21-15(10-17(18)24)19(25)22-11-16(23-8-2-3-9-23)13-4-6-14(20)7-5-13/h4-7,10,12,16H,2-3,8-9,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: PTFWNADPEKYZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.289765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60927844
• LogD (pH = 7.4): 1.8786681
• Log P: 1.9968415
• 摩尔折射率: 103.0069 cm^3
• 极化性: 38.84751 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.67
• LOG S: -2.51
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6