N-[1-(methylcarbamoyl)cyclohexyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 468663
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)NC2(C(=O)NC)CCCCC2)cc(no1)CC(C)C
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C16H25N3O3/c1-11(2)9-12-10-13(22-19-12)14(20)18-16(15(21)17-3)7-5-4-6-8-16/h10-11H,4-9H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: BEYCWWRZJLJOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methylcarbamoyl)cyclohexyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(methylcarbamoyl)cyclohexyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.702192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8177359
• LogD (pH = 7.4): 1.8177177
• Log P: 1.8177369
• 摩尔折射率: 83.5781 cm^3
• 极化性: 31.700478 Å^3
• 极化表面积: 84.23 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: 0.8
• LOG S: -2.12
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5