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

• ChemBase编号: 795286
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C24H23N3O4/c1-16(17-8-10-25-11-9-17)27(2)24(28)22-14-31-23(26-22)15-30-21-7-5-18-4-6-20(29-3)12-19(18)13-21/h4-14,16H,15H2,1-3H3
• InChIKey: AYROYDDIVYNNJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.885912
• LogD (pH = 7.4): 2.9925337
• Log P: 2.9941294
• 摩尔折射率: 115.4579 cm^3
• 极化性: 45.48667 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.41
• LOG S: -2.15
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7