N-[3-(2,3-dimethylphenoxy)propyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 402837
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(n[nH]c1)SCC(=O)N(CCCOc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(N(CCCOc1cccc(c1C)C)C)CSc1n[nH]cn1
• InChI: InChI=1S/C16H22N4O2S/c1-12-6-4-7-14(13(12)2)22-9-5-8-20(3)15(21)10-23-16-17-11-18-19-16/h4,6-7,11H,5,8-10H2,1-3H3,(H,17,18,19)
• InChIKey: LXMRDRFQQIJMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dimethylphenoxy)propyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-[3-(2,3-dimethylphenoxy)propyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-[3-(2,3-dimethylphenoxy)propyl]-N-methyl-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.061861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4357011
• LogD (pH = 7.4): 2.4266574
• Log P: 2.4358244
• 摩尔折射率: 94.9722 cm^3
• 极化性: 35.405777 Å^3
• 极化表面积: 71.11 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: 3.47
• LOG S: -4.6
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8