7-acetamido-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 543331
• 分子式: C25H23FN4O3
• 平均质量: 446.4735232
• 单一同位素质量: 446.17541884
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1c(F)cccc1)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H23FN4O3/c1-15(31)28-20-12-17(25(32)27-14-16-8-4-6-10-19(16)26)13-21-23(20)30(2)24(29-21)18-9-5-7-11-22(18)33-3/h4-13H,14H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: AXIVXZSPKPYZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(2-fluorobenzyl)-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.454398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5155551
• LogD (pH = 7.4): 3.5292988
• Log P: 3.529481
• 摩尔折射率: 135.0971 cm^3
• 极化性: 47.99033 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.16
• LOG S: -6.86
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5