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

• ChemBase编号: 839966
• 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)NC1Cc2c(C1)cccc2
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC1Cc2c(C1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H25FN4O3/c1-35-15-25(33)30-22-12-23(27(34)31-21-10-18-4-2-3-5-19(18)11-21)26-24(13-22)29-16-32(26)14-17-6-8-20(28)9-7-17/h2-9,12-13,16,21H,10-11,14-15H2,1H3,(H,30,33)(H,31,34)
• InChIKey: ISRGYVHJOREDAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5361168
• LogD (pH = 7.4): 3.6001468
• Log P: 3.6010501
• 摩尔折射率: 132.3331 cm^3
• 极化性: 50.2897 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: 4.05
• LOG S: -7.15
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6