N-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-2-methylpropanamide

• ChemBase编号: 681584
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c(c(cc(n1)CNCCNC(=O)C(C)C)O)c(ccc2C)C
• Canonical SMILES: O=C(C(C)C)NCCNCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H25N3O2/c1-11(2)18(23)20-8-7-19-10-14-9-15(22)16-12(3)5-6-13(4)17(16)21-14/h5-6,9,11,19H,7-8,10H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: NEQFEBGAMKYWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-2-methylpropanamide
• 别名: N-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.372202
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.73192436
• LogD (pH = 7.4): 2.3710313
• Log P: 2.7593837
• 摩尔折射率: 91.3634 cm^3
• 极化性: 36.710575 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -3.69
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6