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

• ChemBase编号: 462014
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1ncccc1C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC(c1ncccc1C)C
• InChI: InChI=1S/C21H20N4O3S/c1-12-5-4-8-22-20(12)13(2)23-21(26)17-10-28-19(25-17)11-27-15-6-7-18-16(9-15)24-14(3)29-18/h4-10,13H,11H2,1-3H3,(H,23,26)
• InChIKey: WZDGAAROYYPWBE-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-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8979087
• LogD (pH = 7.4): 2.9483347
• Log P: 2.949021
• 摩尔折射率: 107.7533 cm^3
• 极化性: 42.46072 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: 1.65
• LOG S: -2.29
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6