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

• ChemBase编号: 370917
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(c1ccc(cc1)F)C)CCc1ccccc1
• InChI: InChI=1S/C27H27FN4O3/c1-18(20-8-10-21(28)11-9-20)30-27(34)23-14-22(31-25(33)16-35-2)15-24-26(23)32(17-29-24)13-12-19-6-4-3-5-7-19/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: HSBNFSQQAJOFRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8485484
• LogD (pH = 7.4): 3.9169974
• Log P: 3.9179697
• 摩尔折射率: 133.7721 cm^3
• 极化性: 50.93986 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: 4.67
• LOG S: -6.39
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8