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

• ChemBase编号: 373796
• 分子式: C27H25FN4O3
• 平均质量: 472.5108032
• 单一同位素质量: 472.1910689
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC1CCc2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H25FN4O3/c1-35-15-25(33)30-20-12-22(27(34)31-23-11-8-18-4-2-3-5-21(18)23)26-24(13-20)29-16-32(26)14-17-6-9-19(28)10-7-17/h2-7,9-10,12-13,16,23H,8,11,14-15H2,1H3,(H,30,33)(H,31,34)
• InChIKey: XYJHPVWRPCSGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6924655
• LogD (pH = 7.4): 3.7560608
• Log P: 3.7569578
• 摩尔折射率: 132.1791 cm^3
• 极化性: 50.287437 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.45
• LOG S: -6.86
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6