N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 504194
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccc(cc2)OC)nocc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccon1)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O3/c1-24-17-7-5-15(6-8-17)9-12-22(14-16-4-2-3-11-20-16)19(23)18-10-13-25-21-18/h2-8,10-11,13H,9,12,14H2,1H3
• InChIKey: MAPJWSOEEOEVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.447697
• LogD (pH = 7.4): 2.4651423
• Log P: 2.4653697
• 摩尔折射率: 93.7641 cm^3
• 极化性: 35.491287 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.72
• LOG S: -0.97
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7