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

• ChemBase编号: 775439
• 分子式: C18H18N6O3S
• 平均质量: 398.43892
• 单一同位素质量: 398.11610947
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H18N6O3S/c1-9(17-20-10(2)23-24-17)19-18(25)14-7-27-16(22-14)8-26-12-4-5-15-13(6-12)21-11(3)28-15/h4-7,9H,8H2,1-3H3,(H,19,25)(H,20,23,24)
• InChIKey: FHUGUCHTSWSRNK-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-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.02666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9604447
• LogD (pH = 7.4): 1.9541445
• Log P: 1.9640398
• 摩尔折射率: 102.2041 cm^3
• 极化性: 39.346283 Å^3
• 极化表面积: 118.82 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: 2
• Log P: 0.04
• LOG S: -3.44
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6