6,8-dimethoxy-4-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]quinoline

• ChemBase编号: 601045
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(N2CC(C2)Oc2cc(ccc2)C)cc(c2c1c(cc(c2)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc2c1nc(cc2C)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C22H24N2O3/c1-14-6-5-7-16(8-14)27-18-12-24(13-18)21-9-15(2)19-10-17(25-3)11-20(26-4)22(19)23-21/h5-11,18H,12-13H2,1-4H3
• InChIKey: GUHUHJNFHGPVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethoxy-4-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]quinoline
• IUPAC传统名: 6,8-dimethoxy-4-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]quinoline
• 别名: 6,8-dimethoxy-4-methyl-2-[3-(3-methylphenoxy)-1-azetidinyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9926815
• LogD (pH = 7.4): 5.0760174
• Log P: 5.0771937
• 摩尔折射率: 105.9836 cm^3
• 极化性: 41.72161 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5