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

• ChemBase编号: 397133
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1c(C)cccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C20H21N3O3/c1-14-5-3-4-6-16(14)9-10-21-20(24)19-11-18(26-23-19)13-25-17-8-7-15(2)22-12-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: NFTHFJJGHWLQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylphenyl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-methylphenyl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-methylphenyl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5163019
• LogD (pH = 7.4): 2.721571
• Log P: 2.7250144
• 摩尔折射率: 98.8998 cm^3
• 极化性: 37.178486 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.59
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7