6-ethoxy-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 849425
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(CC(N2CCOCC2)C1)Cc1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-24-18-5-6-19-15(11-18)3-4-16(20-19)12-21-13-17(14-21)22-7-9-23-10-8-22/h3-6,11,17H,2,7-10,12-14H2,1H3
• InChIKey: LJOHLSDMZGSLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-ethoxy-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinoline
• 别名: 6-ethoxy-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]quinoline

理论计算性质

Provided by Chembridge

• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.16

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7906821
• LogD (pH = 7.4): 1.9577432
• Log P: 2.041292
• 摩尔折射率: 94.0064 cm^3
• 极化性: 38.3399 Å^3
• 极化表面积: 37.83 Å^2