7-(2-methoxyacetamido)-N,1-dimethyl-N-[2-(4-methylphenoxy)ethyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 483964
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(CCOc1ccc(cc1)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C28H30N4O4/c1-19-10-12-22(13-11-19)36-15-14-31(2)28(34)21-16-23(29-25(33)18-35-4)26-24(17-21)30-27(32(26)3)20-8-6-5-7-9-20/h5-13,16-17H,14-15,18H2,1-4H3,(H,29,33)
• InChIKey: YBRVQZIXWLRBNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0025706
• LogD (pH = 7.4): 4.0266557
• Log P: 4.0270023
• 摩尔折射率: 150.7484 cm^3
• 极化性: 54.485287 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.65
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8