2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide

• ChemBase编号: 551629
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H30N4O3/c1-3-5-8-15-20-22(17(24)21(15)4-2)12-16(23)19-14-11-18(25-13-14)9-6-7-10-18/h14H,3-13H2,1-2H3,(H,19,23)
• InChIKey: AVUKTMJXIOGHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-1-oxaspiro[4.4]non-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.174859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9083885
• LogD (pH = 7.4): 1.9083885
• Log P: 1.9083885
• 摩尔折射率: 94.2529 cm^3
• 极化性: 36.710117 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.27
• LOG S: -3.3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7