2-(2,5-dimethylphenoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 662325
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(cc(o1)CNC(=O)C(Oc1c(ccc(c1)C)C)C)c1cnccc1
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N3O3/c1-13-6-7-14(2)19(9-13)25-15(3)20(24)22-12-17-10-18(23-26-17)16-5-4-8-21-11-16/h4-11,15H,12H2,1-3H3,(H,22,24)
• InChIKey: PARWATKYZQMJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.667846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1143064
• LogD (pH = 7.4): 3.130113
• Log P: 3.1303213
• 摩尔折射率: 98.4404 cm^3
• 极化性: 38.739784 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: 2.76
• LOG S: -4.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6