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

• ChemBase编号: 345870
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(C(=O)N(Cc2oncc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1ccno1)C)CCc1ccccc1
• InChI: InChI=1S/C24H25N5O4/c1-28(14-19-8-10-26-33-19)24(31)20-12-18(27-22(30)15-32-2)13-21-23(20)29(16-25-21)11-9-17-6-4-3-5-7-17/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,27,30)
• InChIKey: QEAOUZFZYYIADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(5-isoxazolylmethyl)-5-[(methoxyacetyl)amino]-N-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): 1.7997544
• LogD (pH = 7.4): 1.8659779
• Log P: 1.8669152
• 摩尔折射率: 125.3531 cm^3
• 极化性: 47.28192 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: 1.94
• LOG S: -4.38
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8