2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 635487
• 分子式: C18H17N3O5S
• 平均质量: 387.40968
• 单一同位素质量: 387.08889166
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O5S/c1-2-17-20-11(9-27-17)6-19-18(22)13-7-24-16(21-13)8-23-12-3-4-14-15(5-12)26-10-25-14/h3-5,7,9H,2,6,8,10H2,1H3,(H,19,22)
• InChIKey: IHIATVDDUXTMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.02306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9260714
• LogD (pH = 7.4): 1.9268252
• Log P: 1.926844
• 摩尔折射率: 94.9066 cm^3
• 极化性: 36.689262 Å^3
• 极化表面积: 95.71 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: 1.42
• LOG S: -3.24
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7