2-[({[1-(ethoxymethyl)cyclopropyl]methyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 681654
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c12c(nc(cc1O)CNCC1(CC1)COCC)ccc(c2)C
• Canonical SMILES: CCOCC1(CNCc2cc(O)c3c(n2)ccc(c3)C)CC1
• InChI: InChI=1S/C18H24N2O2/c1-3-22-12-18(6-7-18)11-19-10-14-9-17(21)15-8-13(2)4-5-16(15)20-14/h4-5,8-9,19H,3,6-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: MWXAOIGSFRFSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[1-(ethoxymethyl)cyclopropyl]methyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({[1-(ethoxymethyl)cyclopropyl]methyl}amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-[({[1-(ethoxymethyl)cyclopropyl]methyl}amino)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.346487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22705884
• LogD (pH = 7.4): 1.9398367
• Log P: 2.8583186
• 摩尔折射率: 87.3418 cm^3
• 极化性: 35.556065 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: 3.11
• LOG S: -3.04
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7