2-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 730822
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-4-5-16(17(6-12)25-3)26-11-18-23-15(10-27-18)19(24)22-9-14-8-20-13(2)7-21-14/h4-8,10H,9,11H2,1-3H3,(H,22,24)
• InChIKey: CAEFTTQDYVKZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.038109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8729774
• LogD (pH = 7.4): 0.8729836
• Log P: 0.87299263
• 摩尔折射率: 96.6458 cm^3
• 极化性: 37.006 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.44
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6