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

• ChemBase编号: 356689
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H17N5O3S/c1-11-7-21-13(8-20-11)9-22-19(25)17-6-15(27-24-17)10-26-14-3-4-18-16(5-14)23-12(2)28-18/h3-8H,9-10H2,1-2H3,(H,22,25)
• InChIKey: LACSGWAWAYZMQA-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-[(5-methylpyrazin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(5-methylpyrazin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(5-methyl-2-pyrazinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.005313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.046796
• LogD (pH = 7.4): 1.0499716
• Log P: 1.0500219
• 摩尔折射率: 101.9359 cm^3
• 极化性: 39.75984 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.5
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6