N-[(2-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 574409
• 分子式: C24H22N2O3
• 平均质量: 386.44308
• 单一同位素质量: 386.16304257
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1onc(c1)CCc1ccccc1)cccc2
• InChI: InChI=1S/C24H22N2O3/c1-28-22-14-12-18-9-5-6-10-20(18)21(22)16-25-24(27)23-15-19(26-29-23)13-11-17-7-3-2-4-8-17/h2-10,12,14-15H,11,13,16H2,1H3,(H,25,27)
• InChIKey: RARSFRPMNFCBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.785074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.298665
• LogD (pH = 7.4): 4.2986646
• Log P: 4.298666
• 摩尔折射率: 112.793 cm^3
• 极化性: 43.73551 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.43
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6