2-(4-chloro-2-methylphenoxy)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 826124
• 分子式: C17H15ClFN3O2
• 平均质量: 347.7713032
• 单一同位素质量: 347.08368264
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)COc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(COc1ccc(cc1C)Cl)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H15ClFN3O2/c1-10-6-11(18)2-5-15(10)24-9-17(23)20-8-16-21-13-4-3-12(19)7-14(13)22-16/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: QFHLMSJLUXXSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.201575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9261234
• LogD (pH = 7.4): 3.052397
• Log P: 3.054357
• 摩尔折射率: 88.2372 cm^3
• 极化性: 34.949577 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.09
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5