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

• ChemBase编号: 781922
• 分子式: C18H18N6O3S
• 平均质量: 398.43892
• 单一同位素质量: 398.11610947
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C18H18N6O3S/c1-11-21-13-7-12(3-4-15(13)28-11)26-9-17-22-14(8-27-17)18(25)19-6-5-16-23-20-10-24(16)2/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,25)
• InChIKey: BPZYKXQYHOVODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45462984
• LogD (pH = 7.4): 0.45792142
• Log P: 0.45796955
• 摩尔折射率: 102.9914 cm^3
• 极化性: 39.35468 Å^3
• 极化表面积: 107.96 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: -0.27
• LOG S: -3.18
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7