5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-6-methylquinoline

• ChemBase编号: 659798
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(Cc2c3c(nccc3)ccc2C)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H22N2O2/c1-15-9-10-19-17(6-5-11-22-19)18(15)14-23-12-16(13-23)25-21-8-4-3-7-20(21)24-2/h3-11,16H,12-14H2,1-2H3
• InChIKey: AXKPCSINBUMZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-6-methylquinoline
• IUPAC传统名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-6-methylquinoline
• 别名: 5-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3054235
• LogD (pH = 7.4): 3.76666
• Log P: 3.960339
• 摩尔折射率: 98.2798 cm^3
• 极化性: 39.708813 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.41
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5