N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 497403
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H22N4O2/c1-4-21-12-19-20-16(21)8-9-18-17(22)14-6-5-7-15(10-14)23-11-13(2)3/h5-7,10,12H,2,4,8-9,11H2,1,3H3,(H,18,22)
• InChIKey: LTXOQDKEPMJMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.594601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4005547
• LogD (pH = 7.4): 1.4007146
• Log P: 1.4007167
• 摩尔折射率: 91.3963 cm^3
• 极化性: 33.779034 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.26
• LOG S: -2.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8