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

• ChemBase编号: 330435
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C1CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCC1)Cc1cc2cccc(c2nc1N(C)C)C)C
• InChI: InChI=1S/C22H32N4O/c1-16-8-6-11-18-14-19(21(25(4)5)23-20(16)18)15-26(13-12-24(2)3)22(27)17-9-7-10-17/h6,8,11,14,17H,7,9-10,12-13,15H2,1-5H3
• InChIKey: SZDKGQVYJLOLGV-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]cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclobutanecarboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.563918
• LogD (pH = 7.4): 2.652709
• Log P: 3.7581239
• 摩尔折射率: 112.5958 cm^3
• 极化性: 43.979897 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5