2-chloro-6-fluoro-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-methylbenzamide

• ChemBase编号: 367781
• 分子式: C16H13ClFN3O
• 平均质量: 317.7453232
• 单一同位素质量: 317.07311795
• SMILES: n1c2n(cc1CNC(=O)c1c(c(ccc1F)C)Cl)cccc2
• Canonical SMILES: O=C(c1c(F)ccc(c1Cl)C)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H13ClFN3O/c1-10-5-6-12(18)14(15(10)17)16(22)19-8-11-9-21-7-3-2-4-13(21)20-11/h2-7,9H,8H2,1H3,(H,19,22)
• InChIKey: MGQUUNILXBJJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-methylbenzamide
• IUPAC传统名: 2-chloro-6-fluoro-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-methylbenzamide
• 别名: 2-chloro-6-fluoro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.018786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3642557
• LogD (pH = 7.4): 2.8858738
• Log P: 2.8999789
• 摩尔折射率: 84.0643 cm^3
• 极化性: 30.916578 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.14
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3