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

• ChemBase编号: 583028
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H17N3O4S/c1-11-19-12(10-25-11)7-18-17(21)15-8-24-16(20-15)9-23-14-5-3-4-13(6-14)22-2/h3-6,8,10H,7,9H2,1-2H3,(H,18,21)
• InChIKey: ABSDQIQFXXBIIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.023834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4444095
• LogD (pH = 7.4): 1.4453818
• Log P: 1.4454035
• 摩尔折射率: 90.976 cm^3
• 极化性: 34.848103 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: 2.22
• LOG S: -3.91
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6