(2R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 432759
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@@H]1OCCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@H]1CCCO1
• InChI: InChI=1S/C21H22N4O2/c1-14-7-9-15(10-8-14)19-20(16-5-2-3-11-22-16)25-18(24-19)13-23-21(26)17-6-4-12-27-17/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,23,26)(H,24,25)/t17-/m1/s1
• InChIKey: LDIACCKBKPZQIA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-2-carboxamide
• 别名: (2R)-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.079827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.57039
• LogD (pH = 7.4): 2.5976515
• Log P: 2.598091
• 摩尔折射率: 102.2869 cm^3
• 极化性: 42.159023 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5