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

• ChemBase编号: 582617
• 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)NC1CCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H22N2O4/c1-25-17-8-6-14-7-9-18(11-15(14)10-17)26-13-20-23-19(12-27-20)21(24)22-16-4-2-3-5-16/h6-12,16H,2-5,13H2,1H3,(H,22,24)
• InChIKey: MFGNEFKZVYOMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2017796
• LogD (pH = 7.4): 3.201775
• Log P: 3.2017796
• 摩尔折射率: 100.0999 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.86
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5