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

• ChemBase编号: 445085
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN1CCOCC1)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C23H26N2O3/c1-16-5-4-6-17(13-16)22-18(15-25-9-11-28-12-10-25)14-19-20(26-2)7-8-21(27-3)23(19)24-22/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: ZWAYBIDXQNXIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-2-(3-methylphenyl)-3-(morpholin-4-ylmethyl)quinoline
• IUPAC传统名: 5,8-dimethoxy-2-(3-methylphenyl)-3-(morpholin-4-ylmethyl)quinoline
• 别名: 5,8-dimethoxy-2-(3-methylphenyl)-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): 2.6150806
• LogD (pH = 7.4): 3.9507613
• Log P: 4.0849514
• 摩尔折射率: 110.3283 cm^3
• 极化性: 45.463505 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: 3.52
• LOG S: -3.96
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5