1-[2-(3-chlorophenyl)ethyl]-N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 737311
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N(CC)CC
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1cccc(c1)Cl)C)C(=O)N(CC)CC
• InChI: InChI=1S/C21H27ClN2O3/c1-5-23(6-2)21(26)20-18(14-27-4)24(15(3)12-19(20)25)11-10-16-8-7-9-17(22)13-16/h7-9,12-13H,5-6,10-11,14H2,1-4H3
• InChIKey: QAZHZHXQCAGKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2156086
• LogD (pH = 7.4): 3.215609
• Log P: 3.215609
• 摩尔折射率: 112.2037 cm^3
• 极化性: 41.64262 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.84
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5