N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 664835
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(nco1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ocnc1C
• InChI: InChI=1S/C18H17N3O4/c1-12-16(24-11-21-12)17(22)20-10-13-6-5-9-19-18(13)25-15-8-4-3-7-14(15)23-2/h3-9,11H,10H2,1-2H3,(H,20,22)
• InChIKey: IRRNMVYCJAMKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.944914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.484642
• LogD (pH = 7.4): 1.4846873
• Log P: 1.484699
• 摩尔折射率: 90.6847 cm^3
• 极化性: 34.33725 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.94
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5