2-(3-chlorophenyl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)quinoline

• ChemBase编号: 747693
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CCOCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN3CCOCC3)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-26-20-12-16-10-17(14-25-6-8-28-9-7-25)22(15-4-3-5-18(23)11-15)24-19(16)13-21(20)27-2/h3-5,10-13H,6-9,14H2,1-2H3
• InChIKey: TYBOWZSEYPQMRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)quinoline
• IUPAC传统名: 2-(3-chlorophenyl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)quinoline
• 别名: 2-(3-chlorophenyl)-6,7-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): 2.638109
• LogD (pH = 7.4): 4.0215282
• Log P: 4.175575
• 摩尔折射率: 110.0919 cm^3
• 极化性: 45.499813 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: 3.67
• LOG S: -4.23
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5