N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 721695
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1C)SCCNC(=O)c1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(cc2)OCC(=C)C)nnc1C
• InChI: InChI=1S/C18H24N4O2S/c1-5-22-14(4)20-21-18(22)25-11-10-19-17(23)15-6-8-16(9-7-15)24-12-13(2)3/h6-9H,2,5,10-12H2,1,3-4H3,(H,19,23)
• InChIKey: FKVKWDVXKVQVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.05074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.343179
• LogD (pH = 7.4): 2.343626
• Log P: 2.3436317
• 摩尔折射率: 103.7224 cm^3
• 极化性: 38.614723 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9