N-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 349054
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: n1(c(nc(n1)C)CCN(S(=O)(=O)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)CCN(S(=O)(=O)C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N4O4S/c1-10-15-14(6-7-17(2)23(3,19)20)18(16-10)11-4-5-12-13(8-11)22-9-21-12/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: MNVDTHRTLGCJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7547771
• LogD (pH = 7.4): 0.75480956
• Log P: 0.75481
• 摩尔折射率: 84.4264 cm^3
• 极化性: 33.495506 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4