N-(1-cyclopropylethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 791202
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC(C1CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC(C1CC1)C
• InChI: InChI=1S/C21H22N2O4/c1-13(14-3-4-14)22-21(24)19-11-27-20(23-19)12-26-18-8-6-15-5-7-17(25-2)9-16(15)10-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,24)
• InChIKey: YXUYQOUEQNNXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropylethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-cyclopropylethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(1-cyclopropylethyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.04423
• LogD (pH = 7.4): 3.0442255
• Log P: 3.04423
• 摩尔折射率: 100.0475 cm^3
• 极化性: 39.7499 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.87
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6