5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 492528
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-14-6-7-18(19(9-14)25-3)26-13-16-10-17(22-27-16)20(24)23(2)12-15-5-4-8-21-11-15/h4-11H,12-13H2,1-3H3
• InChIKey: SATLFMKRLAIFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2987137
• LogD (pH = 7.4): 2.3699782
• Log P: 2.3709877
• 摩尔折射率: 100.9132 cm^3
• 极化性: 37.94761 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: 1.72
• LOG S: -3.3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6