1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 668178
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(C(=O)CCc2cnccc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C18H20N2O2/c1-14-5-2-3-7-17(14)22-16-12-20(13-16)18(21)9-8-15-6-4-10-19-11-15/h2-7,10-11,16H,8-9,12-13H2,1H3
• InChIKey: QYXVJSFXHNIOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-[3-(2-methylphenoxy)-1-azetidinyl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4321012
• LogD (pH = 7.4): 2.5226908
• Log P: 2.524013
• 摩尔折射率: 84.7199 cm^3
• 极化性: 32.992855 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.94
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5