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

• ChemBase编号: 453679
• 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)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C20H21N3O4/c1-14(15-7-9-21-10-8-15)23(2)20(24)19-12-18(27-22-19)13-26-17-6-4-5-16(11-17)25-3/h4-12,14H,13H2,1-3H3
• InChIKey: OHZWHSIWMRPXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-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: 38.02101 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: 0.29
• LOG S: -2.14
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7