2-(4-methoxyphenoxymethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 488172
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C20H21N3O4/c1-14-10-21-9-8-15(14)11-23(2)20(24)18-12-27-19(22-18)13-26-17-6-4-16(25-3)5-7-17/h4-10,12H,11,13H2,1-3H3
• InChIKey: RIIVKIVLSPWQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8259053
• LogD (pH = 7.4): 2.0961428
• Log P: 2.101499
• 摩尔折射率: 99.6301 cm^3
• 极化性: 37.94171 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: 1.6
• LOG S: -2.56
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6