N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 559769
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-13(2)19-11-18(25-27-19)21(26)22-12-14-7-9-15(10-8-14)20-23-16-5-3-4-6-17(16)24-20/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: XKYPXOVCSMUIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.100915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2377548
• LogD (pH = 7.4): 3.8105345
• Log P: 3.8279567
• 摩尔折射率: 103.9988 cm^3
• 极化性: 40.589066 Å^3
• 极化表面积: 83.81 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: 2.9
• LOG S: -4.34
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5