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

• ChemBase编号: 620319
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c(cc(o1)CN(C(=O)Cc1c(ccc(c1)OC)OC)C)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(Cc1onc(c1)c1cccnc1)C)OC
• InChI: InChI=1S/C20H21N3O4/c1-23(13-17-11-18(22-27-17)14-5-4-8-21-12-14)20(24)10-15-9-16(25-2)6-7-19(15)26-3/h4-9,11-12H,10,13H2,1-3H3
• InChIKey: ZMAZBFVDRNQYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7444695
• LogD (pH = 7.4): 1.7602777
• Log P: 1.760484
• 摩尔折射率: 100.447 cm^3
• 极化性: 39.566685 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 0.82
• LOG S: -2.58
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7