N-(5-hydroxyadamantan-2-yl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 692356
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NC1C3CC4(CC1CC(C3)C4)O)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C28H32N4O4/c1-32-25-21(29-23(33)15-36-2)10-18(11-22(25)30-26(32)17-6-4-3-5-7-17)27(34)31-24-19-8-16-9-20(24)14-28(35,12-16)13-19/h3-7,10-11,16,19-20,24,35H,8-9,12-15H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: IFLGGVVTDBFISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(5-hydroxy-2-adamantyl)-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.481308
• LogD (pH = 7.4): 2.5060945
• Log P: 2.506451
• 摩尔折射率: 147.3906 cm^3
• 极化性: 53.76812 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.82
• LOG S: -6.43
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5