3-chloro-N-[2-(4-ethylphenoxy)ethyl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 605754
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: C(=O)(c1c(Cl)cncc1)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ccncc1Cl)C
• InChI: InChI=1S/C17H19ClN2O2/c1-3-13-4-6-14(7-5-13)22-11-10-20(2)17(21)15-8-9-19-12-16(15)18/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: ZGHZPAZFHQCMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(4-ethylphenoxy)ethyl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(4-ethylphenoxy)ethyl]-N-methylpyridine-4-carboxamide
• 别名: 3-chloro-N-[2-(4-ethylphenoxy)ethyl]-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2595663
• LogD (pH = 7.4): 3.259649
• Log P: 3.2596502
• 摩尔折射率: 87.7721 cm^3
• 极化性: 33.56868 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: 3.54
• LOG S: -4.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6