2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 337744
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CSc1[nH]nc(n1)CC)Cc1ccccc1OC
• InChI: InChI=1S/C17H22N4O2S/c1-4-10-21(11-13-8-6-7-9-14(13)23-3)16(22)12-24-17-18-15(5-2)19-20-17/h4,6-9H,1,5,10-12H2,2-3H3,(H,18,19,20)
• InChIKey: OCNVOQLDLJQWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.263033
• LogD (pH = 7.4): 3.2076974
• Log P: 3.2638
• 摩尔折射率: 98.4893 cm^3
• 极化性: 37.05884 Å^3
• 极化表面积: 71.11 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: 3.06
• LOG S: -4.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9