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

• ChemBase编号: 453507
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(nn1CC)C1CCOCC1)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CCn1nc(nc1C(c1ccc2c(c1)OCO2)N(C)C)C1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-4-23-19(20-18(21-23)13-7-9-24-10-8-13)17(22(2)3)14-5-6-15-16(11-14)26-12-25-15/h5-6,11,13,17H,4,7-10,12H2,1-3H3
• InChIKey: ZKSAFKMOUWHGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9403579
• LogD (pH = 7.4): 2.50992
• Log P: 2.5252104
• 摩尔折射率: 110.2537 cm^3
• 极化性: 38.06487 Å^3
• 极化表面积: 61.64 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: 2.3
• LOG S: -2.77
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5