2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 514520
• 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)N(Cc1ncccc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H21N3O4/c1-14-7-8-17(18(10-14)25-3)26-13-19-22-16(12-27-19)20(24)23(2)11-15-6-4-5-9-21-15/h4-10,12H,11,13H2,1-3H3
• InChIKey: XCUDJCMZBBNRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-(2-pyridinylmethyl)-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): 2.165285
• LogD (pH = 7.4): 2.1827433
• Log P: 2.182971
• 摩尔折射率: 99.1079 cm^3
• 极化性: 37.94413 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: 1.3
• LOG S: -2.95
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6