2-chloro-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide

• ChemBase编号: 523134
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCOC)c1cc(ncc1)Cl
• Canonical SMILES: COCCN(C(=O)c1ccnc(c1)Cl)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H19ClN2O2/c1-13-3-5-14(6-4-13)12-20(9-10-22-2)17(21)15-7-8-19-16(18)11-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: XYGQMSURUVSOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
• 别名: 2-chloro-N-(2-methoxyethyl)-N-(4-methylbenzyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0687063
• LogD (pH = 7.4): 3.0687068
• Log P: 3.0687068
• 摩尔折射率: 89.3363 cm^3
• 极化性: 33.613792 Å^3
• 极化表面积: 42.43 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: 3.11
• LOG S: -4.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6