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

• ChemBase编号: 852315
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1nc(cs1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C17H17N3O4S/c1-11-10-25-16(19-11)7-18-17(21)14-8-24-15(20-14)9-23-13-5-3-12(22-2)4-6-13/h3-6,8,10H,7,9H2,1-2H3,(H,18,21)
• InChIKey: RDIBJRXMMMXVGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4452552
• LogD (pH = 7.4): 1.4453908
• Log P: 1.4454035
• 摩尔折射率: 90.976 cm^3
• 极化性: 34.84744 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: -4.08
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6