{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine

• ChemBase编号: 598859
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1(c(nc(n1)C)CNC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CNCc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C13H16N4O2/c1-9-15-13(8-14-2)17(16-9)10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,14H,5-6,8H2,1-2H3
• InChIKey: LGJSMDDSDLBQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine
• IUPAC传统名: {[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amine
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2121503
• LogD (pH = 7.4): 0.48585874
• Log P: 0.9614491
• 摩尔折射率: 71.7506 cm^3
• 极化性: 27.79995 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -0.94
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 3