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

• ChemBase编号: 577585
• 分子式: C18H16N4O3S2
• 平均质量: 400.47464
• 单一同位素质量: 400.06638239
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H16N4O3S2/c1-10-20-12(9-26-10)7-19-18(23)16-6-14(25-22-16)8-24-13-3-4-17-15(5-13)21-11(2)27-17/h3-6,9H,7-8H2,1-2H3,(H,19,23)
• InChIKey: WFRYNPXTNHJQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1316495
• LogD (pH = 7.4): 2.135791
• Log P: 2.135854
• 摩尔折射率: 101.3073 cm^3
• 极化性: 39.352596 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.61
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6