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

• ChemBase编号: 468597
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C18H19N3O4S/c1-12(17-19-8-9-26-17)21(2)18(22)15-10-25-16(20-15)11-24-14-6-4-13(23-3)5-7-14/h4-10,12H,11H2,1-3H3
• InChIKey: QSQHIXIDQOPENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-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): 2.1063063
• LogD (pH = 7.4): 2.1064715
• Log P: 2.1064737
• 摩尔折射率: 95.7751 cm^3
• 极化性: 36.755455 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: -2.6
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6