2-(2-methoxy-4-methylphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 516817
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-7-8-17(18(9-13)25-3)26-12-19-23-16(11-27-19)20(24)21-10-15-6-4-5-14(2)22-15/h4-9,11H,10,12H2,1-3H3,(H,21,24)
• InChIKey: PACCDMJQSGCFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0043216
• LogD (pH = 7.4): 2.0894527
• Log P: 2.090665
• 摩尔折射率: 98.8027 cm^3
• 极化性: 37.86986 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.53
• LOG S: -4.88
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6