1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 821602
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)C(n2nccc2)CC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCC(C(=O)N1CC(C1)Oc1ccccc1CC)n1cccn1
• InChI: InChI=1S/C18H23N3O2/c1-3-14-8-5-6-9-17(14)23-15-12-20(13-15)18(22)16(4-2)21-11-7-10-19-21/h5-11,15-16H,3-4,12-13H2,1-2H3
• InChIKey: NFKWYBAVHFEROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(1-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}propyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1009626
• LogD (pH = 7.4): 3.1010659
• Log P: 3.101067
• 摩尔折射率: 99.5751 cm^3
• 极化性: 34.382896 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6