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

• ChemBase编号: 570661
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1onc(c1)CC(c1ccccc1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C21H26N2O2/c1-16(18-10-6-3-7-11-18)14-19-15-20(25-23-19)21(24)22-13-12-17-8-4-2-5-9-17/h3,6-8,10-11,15-16H,2,4-5,9,12-14H2,1H3,(H,22,24)
• InChIKey: KWOSSZNQAJFDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.454539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.104724
• LogD (pH = 7.4): 4.104691
• Log P: 4.1047254
• 摩尔折射率: 101.0886 cm^3
• 极化性: 37.875187 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.43
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7