1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 654406
• 分子式: C23H23FN6O4
• 平均质量: 466.4649232
• 单一同位素质量: 466.17648147
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1nonc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN6O4/c1-14-20(28-34-27-14)11-29(2)23(32)18-8-17(26-21(31)12-33-3)9-19-22(18)30(13-25-19)10-15-4-6-16(24)7-5-15/h4-9,13H,10-12H2,1-3H3,(H,26,31)
• InChIKey: YJSDCNSPRUZVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.37421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1756475
• LogD (pH = 7.4): 1.237231
• Log P: 1.2380968
• 摩尔折射率: 123.9349 cm^3
• 极化性: 46.143375 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.58
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7