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

• ChemBase编号: 372145
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(Cc1nocc1)C)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C24H25N5O4/c1-28(14-19-9-11-33-27-19)24(31)18-12-20-23(21(13-18)26-22(30)15-32-2)29(16-25-20)10-8-17-6-4-3-5-7-17/h3-7,9,11-13,16H,8,10,14-15H2,1-2H3,(H,26,30)
• InChIKey: SITUISPKWJMXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9459891
• LogD (pH = 7.4): 2.0271835
• Log P: 2.028386
• 摩尔折射率: 124.9534 cm^3
• 极化性: 47.28168 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: -4.53
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8