3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 366606
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H25N3O3/c1-14-7-5-8-15(2)21(14)27-22-18(9-6-12-23-22)13-24-20(26)11-10-19-16(3)25-28-17(19)4/h5-9,12H,10-11,13H2,1-4H3,(H,24,26)
• InChIKey: JRCCKKIBFMWBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.859008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7960427
• LogD (pH = 7.4): 3.7961597
• Log P: 3.7961614
• 摩尔折射率: 108.9611 cm^3
• 极化性: 40.96498 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: 2.83
• LOG S: -5.27
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7