N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 738875
• 分子式: C18H17N5O4S
• 平均质量: 399.42368
• 单一同位素质量: 399.10012505
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H17N5O4S/c1-3-15-22-23-16(27-15)7-19-18(24)13-8-26-17(21-13)9-25-11-4-5-14-12(6-11)20-10(2)28-14/h4-6,8H,3,7,9H2,1-2H3,(H,19,24)
• InChIKey: JHZNMFHOOAHRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.842731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87807363
• LogD (pH = 7.4): 0.8811888
• Log P: 0.88124275
• 摩尔折射率: 100.2175 cm^3
• 极化性: 38.567577 Å^3
• 极化表面积: 116.17 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: 8
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.51
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7