4-(4-ethoxy-3-methylphenyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]butanamide

• ChemBase编号: 435110
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1oc(cc1CCC)CNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CCCc1ccc(c(c1)C)OCC
• InChI: InChI=1S/C20H28N2O3/c1-4-7-17-13-18(25-22-17)14-21-20(23)9-6-8-16-10-11-19(24-5-2)15(3)12-16/h10-13H,4-9,14H2,1-3H3,(H,21,23)
• InChIKey: BWTVGWOQXQDHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(3-propylisoxazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.592951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9149141
• LogD (pH = 7.4): 3.914917
• Log P: 3.9149172
• 摩尔折射率: 99.291 cm^3
• 极化性: 37.88576 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.85
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 10