1-{2-[3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 433350
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nc(nn1C)COCC)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: CCOCc1nn(c(n1)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C16H19N5O3/c1-3-24-10-13-17-15(20(2)19-13)11-6-4-5-7-12(11)21-9-8-14(22)18-16(21)23/h4-7H,3,8-10H2,1-2H3,(H,18,22,23)
• InChIKey: AHQMQODTMXHPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[5-(ethoxymethyl)-2-methyl-1,2,4-triazol-3-yl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-{2-[3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 1.1728442
• LogD (pH = 7.4): 1.1727703
• Log P: 1.1728516
• 摩尔折射率: 109.4253 cm^3
• 极化性: 33.580387 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.124282
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.54
• LOG S: -2.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1