N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 635083
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(cc(no1)CNC(=O)C1CC=CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C18H20N2O3/c1-22-16-9-7-13(8-10-16)17-11-15(20-23-17)12-19-18(21)14-5-3-2-4-6-14/h2-3,7-11,14H,4-6,12H2,1H3,(H,19,21)
• InChIKey: SOOCGTQRVZYRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.717347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5250132
• LogD (pH = 7.4): 2.5250137
• Log P: 2.525014
• 摩尔折射率: 88.6907 cm^3
• 极化性: 34.747364 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.07
• LOG S: -3.25
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5