N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 415423
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-17-12-15-8-4-5-9-16(15)19(17)22-18(25)13-23-11-10-21-20(23)14-6-2-1-3-7-14/h1-11,17,19,24H,12-13H2,(H,22,25)/t17-,19+/m0/s1
• InChIKey: CNJOPWYKXJTJGL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.929366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6293455
• LogD (pH = 7.4): 2.1730452
• Log P: 2.1917326
• 摩尔折射率: 105.3695 cm^3
• 极化性: 37.30467 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4