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

• ChemBase编号: 750178
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1ncoc1C(C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-13(2)19-18(23-12-27-19)21(26)22-11-14-7-9-15(10-8-14)20-24-16-5-3-4-6-17(16)25-20/h3-6,12-15H,7-11H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: WTCSDZZZALFAIX-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)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-isopropyl-1,3-oxazole-4-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-5-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.396834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.815101
• LogD (pH = 7.4): 3.3878841
• Log P: 3.4053028
• 摩尔折射率: 103.2662 cm^3
• 极化性: 40.585987 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: 2.94
• LOG S: -4.38
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5