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

• ChemBase编号: 346594
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCC1=CCCCC1)C
• InChI: InChI=1S/C15H22N2O2/c1-3-13-17-11(2)14(19-13)15(18)16-10-9-12-7-5-4-6-8-12/h7H,3-6,8-10H2,1-2H3,(H,16,18)
• InChIKey: GFAMLVPKQPUOPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9397434
• LogD (pH = 7.4): 1.939744
• Log P: 1.9397441
• 摩尔折射率: 75.5521 cm^3
• 极化性: 28.289194 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.42
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5