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

• ChemBase编号: 525294
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(onc1C)C)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H23N3O3/c1-13-7-5-8-14(2)20(13)26-21-17(9-6-10-22-21)12-23-19(25)11-18-15(3)24-27-16(18)4/h5-10H,11-12H2,1-4H3,(H,23,25)
• InChIKey: LEMHBYYEGOANON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.714664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3514805
• LogD (pH = 7.4): 3.351591
• Log P: 3.3515925
• 摩尔折射率: 104.3601 cm^3
• 极化性: 39.12455 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.09
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6