2-(2,4-difluorophenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 642900
• 分子式: C18H17F2N3O2
• 平均质量: 345.3432864
• 单一同位素质量: 345.12888324
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)Cc1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O2/c1-25-13-4-5-15-16(10-13)23-17(22-15)6-7-21-18(24)8-11-2-3-12(19)9-14(11)20/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,22,23)
• InChIKey: CWZFBGJYPQOURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(2,4-difluorophenyl)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.740405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1152527
• LogD (pH = 7.4): 2.4689586
• Log P: 2.4763706
• 摩尔折射率: 88.53 cm^3
• 极化性: 34.665756 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6