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

• ChemBase编号: 424213
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(Cc1onc(c1)C)C)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C25H27N5O4/c1-17-11-20(34-28-17)14-29(2)25(32)19-12-21-24(22(13-19)27-23(31)15-33-3)30(16-26-21)10-9-18-7-5-4-6-8-18/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,27,31)
• InChIKey: DDGPVCYKGSOUGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9159387
• LogD (pH = 7.4): 1.9970838
• Log P: 1.9982854
• 摩尔折射率: 129.9446 cm^3
• 极化性: 49.04143 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: -5.14
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8