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

• ChemBase编号: 499306
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C23H21N3O4/c1-26(13-18-5-3-4-10-24-18)23(27)21-14-30-22(25-21)15-29-20-9-7-16-6-8-19(28-2)11-17(16)12-20/h3-12,14H,13,15H2,1-2H3
• InChIKey: PPUWWFGWIHXJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-(2-pyridinylmethyl)-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): 2.6413405
• LogD (pH = 7.4): 2.6587987
• Log P: 2.6590264
• 摩尔折射率: 110.5169 cm^3
• 极化性: 43.6467 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: 2.28
• LOG S: -3.53
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6