5-(2-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 615589
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C20H21N3O4/c1-14(15-8-10-21-11-9-15)23(2)20(24)17-12-16(27-22-17)13-26-19-7-5-4-6-18(19)25-3/h4-12,14H,13H2,1-3H3
• InChIKey: QTDZQPXYNYCUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-(1-pyridin-4-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1659238
• LogD (pH = 7.4): 2.2725456
• Log P: 2.2741413
• 摩尔折射率: 100.2908 cm^3
• 极化性: 38.022495 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: 0.32
• LOG S: -2.16
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7