3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 381487
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-7-4-5-9-19(14)26-21-17(8-6-12-22-21)13-23-20(25)11-10-18-15(2)24-27-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)
• InChIKey: TXPXJHIOKHYACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.769887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2826207
• LogD (pH = 7.4): 3.2827384
• Log P: 3.2827399
• 摩尔折射率: 103.9199 cm^3
• 极化性: 39.20085 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7