2-(2,3-difluoro-4-pentylphenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 747258
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: c1(c(c2c(c(c(cc2)CCCCC)F)F)nccc1)C(=O)N(C)C
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H22F2N2O/c1-4-5-6-8-13-10-11-14(17(21)16(13)20)18-15(9-7-12-22-18)19(24)23(2)3/h7,9-12H,4-6,8H2,1-3H3
• InChIKey: FQEIJPQRGPNGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-4-pentylphenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(2,3-difluoro-4-pentylphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(2,3-difluoro-4-pentylphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.663432
• LogD (pH = 7.4): 4.6637373
• Log P: 4.6637416
• 摩尔折射率: 91.4151 cm^3
• 极化性: 35.337044 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.95
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6