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

• ChemBase编号: 399902
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C(CC)CC)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)CC
• InChI: InChI=1S/C24H35N3O2/c1-6-18(7-2)24(28)27(16-21-12-9-13-29-21)15-20-14-19-11-8-10-17(3)22(19)25-23(20)26(4)5/h8,10-11,14,18,21H,6-7,9,12-13,15-16H2,1-5H3
• InChIKey: HAOMHCDFKIHPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-ethyl-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7264113
• LogD (pH = 7.4): 5.0598083
• Log P: 5.066363
• 摩尔折射率: 119.2346 cm^3
• 极化性: 46.813366 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.27
• LOG S: -4.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5