2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 448750
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H26N4O3/c1-5-7-8-15-18-21(17(23)20(15)6-2)12-16(22)19(4)11-14-10-9-13(3)24-14/h9-10H,5-8,11-12H2,1-4H3
• InChIKey: LKYJCPQGIXCCPN-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-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.543876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9366487
• LogD (pH = 7.4): 1.9366487
• Log P: 1.9366487
• 摩尔折射率: 91.3899 cm^3
• 极化性: 34.648903 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.31
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 8