3-[1-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 368187
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(nn(c1CCC(=O)N(C)C)CCCC)C1CCOCC1
• Canonical SMILES: CCCCn1nc(nc1CCC(=O)N(C)C)C1CCOCC1
• InChI: InChI=1S/C16H28N4O2/c1-4-5-10-20-14(6-7-15(21)19(2)3)17-16(18-20)13-8-11-22-12-9-13/h13H,4-12H2,1-3H3
• InChIKey: LTQFOXBQNXCZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-butyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[1-butyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4350847
• LogD (pH = 7.4): 1.4351401
• Log P: 1.4351408
• 摩尔折射率: 98.3338 cm^3
• 极化性: 33.06482 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.08
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7