2-(4-chlorophenyl)-5,8-dimethoxy-3-(morpholin-4-ylmethyl)quinoline

• ChemBase编号: 614423
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN1CCOCC1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(c1ccc(cc1)Cl)c(c2)CN1CCOCC1)OC
• InChI: InChI=1S/C22H23ClN2O3/c1-26-19-7-8-20(27-2)22-18(19)13-16(14-25-9-11-28-12-10-25)21(24-22)15-3-5-17(23)6-4-15/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: NGJFWAGAVGIOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5,8-dimethoxy-3-(morpholin-4-ylmethyl)quinoline
• IUPAC传统名: 2-(4-chlorophenyl)-5,8-dimethoxy-3-(morpholin-4-ylmethyl)quinoline
• 别名: 2-(4-chlorophenyl)-5,8-dimethoxy-3-(4-morpholinylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8059738
• LogD (pH = 7.4): 4.066929
• Log P: 4.175575
• 摩尔折射率: 110.0919 cm^3
• 极化性: 45.508698 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.2
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5