N-[(1-hydroxycyclohexyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 721185
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C15H24N2O3/c1-11(2)8-12-9-13(20-17-12)14(18)16-10-15(19)6-4-3-5-7-15/h9,11,19H,3-8,10H2,1-2H3,(H,16,18)
• InChIKey: GCFLLAMPFMKERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.4332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9285384
• LogD (pH = 7.4): 1.9285041
• Log P: 1.9285398
• 摩尔折射率: 76.9167 cm^3
• 极化性: 29.256397 Å^3
• 极化表面积: 75.36 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: 1.46
• LOG S: -2.49
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5