1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 689228
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CCc2ncccc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCc1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-14-6-5-7-15(2)19(14)23-17-12-21(13-17)18(22)10-9-16-8-3-4-11-20-16/h3-8,11,17H,9-10,12-13H2,1-2H3
• InChIKey: CHZMHFJDOOJXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 2-{3-[3-(2,6-dimethylphenoxy)-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): 2.865191
• LogD (pH = 7.4): 2.9107351
• Log P: 2.9113503
• 摩尔折射率: 89.3373 cm^3
• 极化性: 34.759262 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: 2.66
• LOG S: -2.44
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5