6,7-dimethoxy-4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]quinoline

• ChemBase编号: 679910
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c2c(CN3CCOCC3)cccc2)cc(c2c1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c1-16-12-20(24-21-14-23(27-3)22(26-2)13-19(16)21)18-7-5-4-6-17(18)15-25-8-10-28-11-9-25/h4-7,12-14H,8-11,15H2,1-3H3
• InChIKey: WTNNCAHHUOQBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]quinoline
• IUPAC传统名: 6,7-dimethoxy-4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]quinoline
• 别名: 6,7-dimethoxy-4-methyl-2-[2-(morpholin-4-ylmethyl)phenyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2062848
• LogD (pH = 7.4): 3.7961724
• Log P: 4.0849514
• 摩尔折射率: 110.3283 cm^3
• 极化性: 45.451855 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: 3.57
• LOG S: -4.0
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5