N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 817145
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N(CCOc1cc(Cl)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CCOc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-3-20(9-10-23-15-6-4-5-14(18)11-15)17(22)13-7-8-16(21)19(2)12-13/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: WJLBATNUYKKCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9209026
• LogD (pH = 7.4): 1.9209036
• Log P: 1.9209036
• 摩尔折射率: 90.6624 cm^3
• 极化性: 34.359837 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.36
• LOG S: -3.66
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6