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

• ChemBase编号: 370385
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cccc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C27H28N4O3/c1-19-7-6-10-21(13-19)16-28-27(33)23-14-22(30-25(32)17-34-2)15-24-26(23)31(18-29-24)12-11-20-8-4-3-5-9-20/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: RAKKBWDIZYFDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8023326
• LogD (pH = 7.4): 3.8711364
• Log P: 3.8721142
• 摩尔折射率: 134.1781 cm^3
• 极化性: 51.21853 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -6.46
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8