N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 843060
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1nc([nH]c1C)c1ccccc1)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-12-17(22-19(21-12)13-7-3-2-4-8-13)20(25)23-18-15-10-6-5-9-14(15)11-16(18)24/h2-10,16,18,24H,11H2,1H3,(H,21,22)(H,23,25)/t16-,18-/m1/s1
• InChIKey: ZRMGMWFSRJIKLN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.60115
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7267592
• LogD (pH = 7.4): 2.730599
• Log P: 2.7330678
• 摩尔折射率: 106.4221 cm^3
• 极化性: 37.01647 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3