N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 765667
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H21N3O3/c1-16-10-11-19(13-24-16)28-15-20-12-22(25-29-20)23(27)26(2)14-18-8-5-7-17-6-3-4-9-21(17)18/h3-13H,14-15H2,1-2H3
• InChIKey: RYCSEJKDCASBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(1-naphthylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9273722
• LogD (pH = 7.4): 3.1326475
• Log P: 3.1360846
• 摩尔折射率: 110.4505 cm^3
• 极化性: 42.90397 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6