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

• ChemBase编号: 390484
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(nn(c(n1)CNC(=O)C)c1cc2sc(nc2cc1)C)c1oc(cc1)C
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc2c(c1)sc(n2)C)c1ccc(o1)C
• InChI: InChI=1S/C18H17N5O2S/c1-10-4-7-15(25-10)18-21-17(9-19-11(2)24)23(22-18)13-5-6-14-16(8-13)26-12(3)20-14/h4-8H,9H2,1-3H3,(H,19,24)
• InChIKey: OATPPHJZBBYICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.283171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3654156
• LogD (pH = 7.4): 2.3690937
• Log P: 2.3691413
• 摩尔折射率: 109.3011 cm^3
• 极化性: 39.221493 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4