4-benzyl-3-butyl-1-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 600123
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CCCOCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCOCCC1
• InChI: InChI=1S/C20H28N4O3/c1-2-3-10-18-21-24(16-19(25)22-11-7-13-27-14-12-22)20(26)23(18)15-17-8-5-4-6-9-17/h4-6,8-9H,2-3,7,10-16H2,1H3
• InChIKey: RTNFHDANGMEPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-butyl-1-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-butyl-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-butyl-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.55363
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.161492
• LogD (pH = 7.4): 2.161492
• Log P: 2.161492
• 摩尔折射率: 103.0406 cm^3
• 极化性: 39.639206 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: 1.1
• LOG S: -2.85
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7