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

• ChemBase编号: 451070
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(ON=C(C1)CC)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C19H21N3O4/c1-3-14-11-17(26-22-14)18(23)21-12-13-7-6-10-20-19(13)25-16-9-5-4-8-15(16)24-2/h4-10,17H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: KLMFUIJAVWGBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6816208
• LogD (pH = 7.4): 2.6831253
• Log P: 2.683145
• 摩尔折射率: 95.288 cm^3
• 极化性: 37.085094 Å^3
• 极化表面积: 82.04 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: 1
• Log P: 0.84
• LOG S: -2.51
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 7