3-({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}amino)propan-1-ol

• ChemBase编号: 734367
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(nc2c(cc1CNCCCO)c(ccc2OC)OC)N1CCOCC1
• Canonical SMILES: OCCCNCc1cc2c(OC)ccc(c2nc1N1CCOCC1)OC
• InChI: InChI=1S/C19H27N3O4/c1-24-16-4-5-17(25-2)18-15(16)12-14(13-20-6-3-9-23)19(21-18)22-7-10-26-11-8-22/h4-5,12,20,23H,3,6-11,13H2,1-2H3
• InChIKey: NNYXDYAKGZPRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}amino)propan-1-ol
• IUPAC传统名: 3-({[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}amino)propan-1-ol
• 别名: 3-({[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7580785
• LogD (pH = 7.4): -0.21630341
• Log P: 1.2277654
• 摩尔折射率: 101.128 cm^3
• 极化性: 39.952667 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.28
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 6