4-(4-fluorophenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-4-oxobutanamide

• ChemBase编号: 515188
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)CCC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)[nH]c(n2)C)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c1-12-22-16-7-2-13(10-17(16)23-12)11-21-19(25)9-8-18(24)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KCXGLRWEDMUHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 12.605375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.270294
• LogD (pH = 7.4): 2.0164158
• Log P: 2.0489874
• 摩尔折射率: 92.2532 cm^3
• 极化性: 36.113487 Å^3
• 极化表面积: 74.85 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: 1.83
• LOG S: -3.24
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6