4-(3,4-dimethoxyphenyl)-3-[1-(morpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 521142
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(n(c(=O)[nH]n1)c1cc(c(cc1)OC)OC)C(N1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1C(N1CCOCC1)C
• InChI: InChI=1S/C16H22N4O4/c1-11(19-6-8-24-9-7-19)15-17-18-16(21)20(15)12-4-5-13(22-2)14(10-12)23-3/h4-5,10-11H,6-9H2,1-3H3,(H,18,21)
• InChIKey: GIYMNHMRIAJIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-3-[1-(morpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-5-[1-(morpholin-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3,4-dimethoxyphenyl)-5-(1-morpholin-4-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.031408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1880858
• LogD (pH = 7.4): 1.2381142
• Log P: 1.2481959
• 摩尔折射率: 87.7637 cm^3
• 极化性: 33.967247 Å^3
• 极化表面积: 75.63 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: 1
• Log P: 1.24
• LOG S: -2.7
• 极化表面积: 81.61 Å^2
• 可自由旋转的化学键: 5