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

• ChemBase编号: 736752
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H22N4O2/c1-2-14-6-3-4-7-16(14)23-15-10-20(11-15)17(22)8-5-9-21-13-18-12-19-21/h3-4,6-7,12-13,15H,2,5,8-11H2,1H3
• InChIKey: IEWIFAHUJKKXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8486897
• LogD (pH = 7.4): 1.8489317
• Log P: 1.8489348
• 摩尔折射率: 99.1857 cm^3
• 极化性: 33.51116 Å^3
• 极化表面积: 60.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.73
• 极化表面积: 60.25 Å^2