7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 771420
• 分子式: C28H26N6O3
• 平均质量: 494.54444
• 单一同位素质量: 494.20663872
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(Cc1cc3nccnc3cc1)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C28H26N6O3/c1-33(16-18-9-10-21-22(13-18)30-12-11-29-21)28(36)20-14-23(31-25(35)17-37-3)26-24(15-20)32-27(34(26)2)19-7-5-4-6-8-19/h4-15H,16-17H2,1-3H3,(H,31,35)
• InChIKey: NIZFCKCBGUEFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-(quinoxalin-6-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N,1-dimethyl-2-phenyl-N-(6-quinoxalinylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8954468
• LogD (pH = 7.4): 2.919491
• Log P: 2.9198372
• 摩尔折射率: 151.16 cm^3
• 极化性: 55.94037 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.11
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6