N-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 737762
• 分子式: C16H13ClFN3O2
• 平均质量: 333.7447232
• 单一同位素质量: 333.06803257
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1c(F)cccc1Cl)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H13ClFN3O2/c17-11-2-1-3-12(18)10(11)7-19-16(23)9-4-5-13-14(6-9)21-15(8-22)20-13/h1-6,22H,7-8H2,(H,19,23)(H,20,21)
• InChIKey: JFJVYYOIPCYEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.702266
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0989854
• LogD (pH = 7.4): 2.110515
• Log P: 2.1108568
• 摩尔折射率: 84.7203 cm^3
• 极化性: 32.936565 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4