1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 503055
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(C(=O)N2CC(O)CCC2)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C21H22N2O5/c1-26-19-8-9-20(17-7-3-2-6-16(17)19)27-13-15-11-18(22-28-15)21(25)23-10-4-5-14(24)12-23/h2-3,6-9,11,14,24H,4-5,10,12-13H2,1H3
• InChIKey: VBJZOLYLBZLLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: 1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: 1-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.115705
• LogD (pH = 7.4): 2.115705
• Log P: 2.115705
• 摩尔折射率: 103.37 cm^3
• 极化性: 40.39154 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.58
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 4