3-butyl-4-ethyl-1-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 666423
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-3-5-11-18-21-24(20(26)23(18)4-2)15-19(25)22-12-13-27-17(14-22)16-9-7-6-8-10-16/h6-10,17H,3-5,11-15H2,1-2H3
• InChIKey: XDFALEGUMNOIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-[2-oxo-2-(2-phenyl-4-morpholinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.526007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5181074
• LogD (pH = 7.4): 2.5181074
• Log P: 2.5181074
• 摩尔折射率: 102.594 cm^3
• 极化性: 39.636967 Å^3
• 极化表面积: 65.45 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: 1.76
• LOG S: -3.42
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7