N-(cyclohex-1-en-1-ylmethyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 552818
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1=CCCCC1)C
• InChI: InChI=1S/C14H20N2O2/c1-3-12-16-10(2)13(18-12)14(17)15-9-11-7-5-4-6-8-11/h7H,3-6,8-9H2,1-2H3,(H,15,17)
• InChIKey: LYYYXFCFHSUCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.94117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6510823
• LogD (pH = 7.4): 1.6510829
• Log P: 1.651083
• 摩尔折射率: 70.7971 cm^3
• 极化性: 26.45202 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.64
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4