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

• ChemBase编号: 483764
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S(=O)(=O)(N(CCc1n(ncn1)Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N4O4S/c1-17(23(2,19)20)6-5-14-15-9-16-18(14)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7,9H,5-6,8,10H2,1-2H3
• InChIKey: KMFUPTKOKKODJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(1,3-benzodioxol-5-ylmethyl)-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): 0.03571544
• LogD (pH = 7.4): 0.035800833
• Log P: 0.03580192
• 摩尔折射率: 94.9563 cm^3
• 极化性: 32.85364 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.48
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5