2-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 416014
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2sc(nc2cc1)C)Cc1onc(c1)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc2c(c1)sc(n2)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H16N6O2S/c1-9-5-12(25-22-9)7-17-20-16(8-15(18)24)21-23(17)11-3-4-13-14(6-11)26-10(2)19-13/h3-6H,7-8H2,1-2H3,(H2,18,24)
• InChIKey: IUMSTYRYQNSQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(2-methyl-1,3-benzothiazol-6-yl)-5-[(3-methylisoxazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.728263
• LogD (pH = 7.4): 1.7320046
• Log P: 1.7320526
• 摩尔折射率: 96.9695 cm^3
• 极化性: 37.58569 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.959798
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6