2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 705980
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C16H20N4O3S/c1-3-14-17-16(19-18-14)24-10-15(21)20-8-11(9-20)23-13-7-5-4-6-12(13)22-2/h4-7,11H,3,8-10H2,1-2H3,(H,17,18,19)
• InChIKey: IYLFKSQJNHLAJV-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]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 3-ethyl-5-({2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}thio)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2921727
• LogD (pH = 7.4): 2.2368371
• Log P: 2.2929394
• 摩尔折射率: 92.9674 cm^3
• 极化性: 35.450386 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7