1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 764618
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H22N4O2/c1-3-13-6-4-5-7-15(13)23-14-10-21(11-14)17(22)9-8-16-18-12(2)19-20-16/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: XEKAFIQRGIGCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-{3-[3-(2-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-5-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2371492
• LogD (pH = 7.4): 2.2301722
• Log P: 2.237944
• 摩尔折射率: 88.3891 cm^3
• 极化性: 33.43283 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.88
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6