2-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-fluorobenzamide

• ChemBase编号: 513273
• 分子式: C15H15ClFN3O
• 平均质量: 307.7505032
• 单一同位素质量: 307.08876802
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c(F)cccc1Cl
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C15H15ClFN3O/c1-20(2)14-10(5-4-8-18-14)9-19-15(21)13-11(16)6-3-7-12(13)17/h3-8H,9H2,1-2H3,(H,19,21)
• InChIKey: CDIXLAJPXMEAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-fluorobenzamide
• IUPAC传统名: 2-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-fluorobenzamide
• 别名: 2-chloro-N-{[2-(dimethylamino)-3-pyridinyl]methyl}-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.031591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2577064
• LogD (pH = 7.4): 2.97513
• Log P: 3.0036108
• 摩尔折射率: 82.2521 cm^3
• 极化性: 30.11819 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3