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

• ChemBase编号: 490019
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C19H20N2O5/c1-21(7-8-22)19(23)17-11-26-18(20-17)12-25-16-6-4-13-3-5-15(24-2)9-14(13)10-16/h3-6,9-11,22H,7-8,12H2,1-2H3
• InChIKey: XKQINQRVECRQMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3806517
• LogD (pH = 7.4): 1.3806517
• Log P: 1.3806517
• 摩尔折射率: 94.8757 cm^3
• 极化性: 37.427357 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7