4-[({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]adamantan-1-ol

• ChemBase编号: 523993
• 分子式: C24H29ClN2O2S
• 平均质量: 445.01726
• 单一同位素质量: 444.16382686
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNC1C2CC3(CC1CC(C2)C3)O)OCC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1C2CC3CC1CC(C2)(C3)O)OCC(=C)Cl
• InChI: InChI=1S/C24H29ClN2O2S/c1-14(25)13-29-23-19(7-16-3-4-20(30-2)8-21(16)27-23)12-26-22-17-5-15-6-18(22)11-24(28,9-15)10-17/h3-4,7-8,15,17-18,22,26,28H,1,5-6,9-13H2,2H3
• InChIKey: KLCSCXWSFINBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]adamantan-1-ol
• IUPAC传统名: 4-[({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]adamantan-1-ol
• 别名: 4-({[2-[(2-chloro-2-propen-1-yl)oxy]-7-(methylthio)-3-quinolinyl]methyl}amino)-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.750315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4468496
• LogD (pH = 7.4): 2.6967018
• Log P: 4.582861
• 摩尔折射率: 123.7741 cm^3
• 极化性: 49.830788 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.32
• LOG S: -5.81
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6