3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 461494
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccc(cc2)OC)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N(Cc1ccccn1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N3O3/c1-3-17-14-20(27-23-17)21(25)24(15-18-6-4-5-12-22-18)13-11-16-7-9-19(26-2)10-8-16/h4-10,12,14H,3,11,13,15H2,1-2H3
• InChIKey: FCMRQJUEQLUERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8137531
• LogD (pH = 7.4): 2.8311992
• Log P: 2.8314264
• 摩尔折射率: 103.232 cm^3
• 极化性: 39.088837 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8