N-[(3-fluoro-4-methylphenyl)methyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 340052
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCc3cc(c(cc3)C)F)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C27H27FN4O3/c1-18-8-9-20(12-22(18)28)15-29-27(34)21-13-23-26(24(14-21)31-25(33)16-35-2)32(17-30-23)11-10-19-6-4-3-5-7-19/h3-9,12-14,17H,10-11,15-16H2,1-2H3,(H,29,34)(H,31,33)
• InChIKey: CHGAXQIIDXQJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-fluoro-4-methylbenzyl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.929767
• LogD (pH = 7.4): 4.013571
• Log P: 4.014816
• 摩尔折射率: 134.3945 cm^3
• 极化性: 50.86489 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 4.86
• LOG S: -6.71
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8