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

• ChemBase编号: 362771
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1ccccc1)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H27FN4O3/c1-3-31(15-19-7-5-4-6-8-19)27(34)23-13-22(30-25(33)17-35-2)14-24-26(23)32(18-29-24)16-20-9-11-21(28)12-10-20/h4-14,18H,3,15-17H2,1-2H3,(H,30,33)
• InChIKey: BCUVAHPWTYMLSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7309647
• LogD (pH = 7.4): 3.7923546
• Log P: 3.7932174
• 摩尔折射率: 134.2436 cm^3
• 极化性: 51.016624 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7