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

• ChemBase编号: 429822
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)Cc1ccccn1
• InChI: InChI=1S/C21H20N4O3S/c1-13(9-15-5-3-4-8-22-15)23-21(26)19-11-17(28-25-19)12-27-16-6-7-20-18(10-16)24-14(2)29-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,26)
• InChIKey: DKLJLDPXLKKUJW-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-(pyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(pyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-methyl-2-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.30051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7434216
• LogD (pH = 7.4): 2.7892919
• Log P: 2.789912
• 摩尔折射率: 108.6195 cm^3
• 极化性: 42.541832 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.68
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7