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

• ChemBase编号: 832512
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H19N5O3S/c1-11(13-8-20-24(3)9-13)21-19(25)17-7-15(27-23-17)10-26-14-4-5-18-16(6-14)22-12(2)28-18/h4-9,11H,10H2,1-3H3,(H,21,25)
• InChIKey: XBDDXOYJHWEUTR-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-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.192237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1136723
• LogD (pH = 7.4): 2.116912
• Log P: 2.1169598
• 摩尔折射率: 115.5026 cm^3
• 极化性: 40.195663 Å^3
• 极化表面积: 95.07 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: 2.54
• LOG S: -5.96
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6