N-[(2-cyclopropylquinolin-4-yl)methyl]-N-methyloxan-4-amine

• ChemBase编号: 528459
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: n1c(C2CC2)cc(CN(C2CCOCC2)C)c2c1cccc2
• Canonical SMILES: CN(C1CCOCC1)Cc1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H24N2O/c1-21(16-8-10-22-11-9-16)13-15-12-19(14-6-7-14)20-18-5-3-2-4-17(15)18/h2-5,12,14,16H,6-11,13H2,1H3
• InChIKey: PTFPQFFXDKMCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-cyclopropylquinolin-4-yl)methyl]-N-methyloxan-4-amine
• IUPAC传统名: N-[(2-cyclopropylquinolin-4-yl)methyl]-N-methyloxan-4-amine
• 别名: N-[(2-cyclopropyl-4-quinolinyl)methyl]-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49968883
• LogD (pH = 7.4): 0.5450249
• Log P: 2.9446497
• 摩尔折射率: 88.9882 cm^3
• 极化性: 36.098873 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.55
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4