2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 582973
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)OC)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CSC(C(=O)N1)(C)C)CC(=O)N
• InChI: InChI=1S/C17H21N5O3S/c1-17(2)16(24)19-12(9-26-17)15-20-14(8-13(18)23)21-22(15)10-4-6-11(25-3)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: KDEVCTXHZZMBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(6,6-dimethyl-5-oxothiomorpholin-3-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.967054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9427247
• LogD (pH = 7.4): 0.9426225
• Log P: 0.94273007
• 摩尔折射率: 99.7588 cm^3
• 极化性: 38.554024 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.39
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 5