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

• ChemBase编号: 365337
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@@H](c1cccc(c1)OC)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H27FN4O4/c1-17(19-5-4-6-22(11-19)36-3)30-27(34)23-12-21(31-25(33)15-35-2)13-24-26(23)32(16-29-24)14-18-7-9-20(28)10-8-18/h4-13,16-17H,14-15H2,1-3H3,(H,30,34)(H,31,33)/t17-/m1/s1
• InChIKey: JMZMPAMDTAXRFT-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4071143
• LogD (pH = 7.4): 3.4707398
• Log P: 3.4716372
• 摩尔折射率: 135.4803 cm^3
• 极化性: 51.702183 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.42
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7