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

• ChemBase编号: 728670
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)cccc3)C)CC(C1)c1cnccc1
• Canonical SMILES: CC(C(=O)N1CC(C1)c1cccnc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N2O2/c1-15(25-20-9-8-16-5-2-3-6-17(16)11-20)21(24)23-13-19(14-23)18-7-4-10-22-12-18/h2-12,15,19H,13-14H2,1H3
• InChIKey: BZCVGYJEUPKKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.28023
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6914756
• LogD (pH = 7.4): 2.7748942
• Log P: 2.7760983
• 摩尔折射率: 96.4164 cm^3
• 极化性: 38.761753 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4