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

• ChemBase编号: 417779
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(C(=O)N[C@H](c2ccccc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@H](c1ccccc1)C)CCc1ccccc1
• InChI: InChI=1S/C27H28N4O3/c1-19(21-11-7-4-8-12-21)29-27(33)23-15-22(30-25(32)17-34-2)16-24-26(23)31(18-28-24)14-13-20-9-5-3-6-10-20/h3-12,15-16,18-19H,13-14,17H2,1-2H3,(H,29,33)(H,30,32)/t19-/m0/s1
• InChIKey: VCBCHGFZMWOFJH-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7058465
• LogD (pH = 7.4): 3.7742956
• Log P: 3.7752676
• 摩尔折射率: 133.5557 cm^3
• 极化性: 51.296417 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: 4.53
• LOG S: -6.16
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8