5-(2-methoxyacetamido)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 714681
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1onc(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C25H27N5O4/c1-17-11-20(34-28-17)14-29(2)25(32)21-12-19(27-23(31)15-33-3)13-22-24(21)30(16-26-22)10-9-18-7-5-4-6-8-18/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,27,31)
• InChIKey: VVQNQPDDQCKKRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9311205
• LogD (pH = 7.4): 1.997348
• Log P: 1.9982854
• 摩尔折射率: 129.9446 cm^3
• 极化性: 49.04169 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.13
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8