({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 688772
• 分子式: C19H23ClN2O2S
• 平均质量: 378.91612
• 单一同位素质量: 378.11687667
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCC1(COC1)C)OCC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCC1(C)COC1)OCC(=C)Cl
• InChI: InChI=1S/C19H23ClN2O2S/c1-13(20)9-24-18-15(8-21-10-19(2)11-23-12-19)6-14-4-5-16(25-3)7-17(14)22-18/h4-7,21H,1,8-12H2,2-3H3
• InChIKey: PDAOUVQDSZCBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• 别名: 1-[2-[(2-chloro-2-propen-1-yl)oxy]-7-(methylthio)-3-quinolinyl]-N-[(3-methyl-3-oxetanyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9535243
• LogD (pH = 7.4): 2.4878924
• Log P: 3.944731
• 摩尔折射率: 104.8234 cm^3
• 极化性: 42.15074 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.63
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7