N-(2,2-dimethyloxan-4-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 688345
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H26N2O5/c1-23(2)13-15(10-11-29-23)24-22(26)19-12-16(30-25-19)14-28-21-9-8-20(27-3)17-6-4-5-7-18(17)21/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,24,26)
• InChIKey: LXHCRNLYOQJFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.299565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.774904
• LogD (pH = 7.4): 2.7748992
• Log P: 2.7749043
• 摩尔折射率: 112.5023 cm^3
• 极化性: 44.14117 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.77
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5