N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide

• ChemBase编号: 402683
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCO1)Cc1cc2cccc(c2nc1N(C)C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-16-8-6-9-17-14-18(21(25(4)5)23-20(16)17)15-26(12-11-24(2)3)22(27)19-10-7-13-28-19/h6,8-9,14,19H,7,10-13,15H2,1-5H3
• InChIKey: JMAPGCRITNQSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.896059
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21676299
• LogD (pH = 7.4): 1.8720319
• Log P: 2.977391
• 摩尔折射率: 114.3353 cm^3
• 极化性: 44.647 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 3.9
• LOG S: -2.08
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5