2-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 415403
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: C(=O)(c1cc(ncc1)Cl)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)c1ccnc(c1)Cl)C)C
• InChI: InChI=1S/C17H19ClN2O2/c1-12-4-5-13(2)15(10-12)22-9-8-20(3)17(21)14-6-7-19-16(18)11-14/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: PSNRGTMISMRSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylpyridine-4-carboxamide
• 别名: 2-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5486796
• LogD (pH = 7.4): 3.54868
• Log P: 3.54868
• 摩尔折射率: 89.2736 cm^3
• 极化性: 33.52656 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5