N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide

• ChemBase编号: 847872
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(c(CN(C(=O)C(C)C)CCCOC)cc2c(n1)cc(cc2)C)N1CCCCCC1
• Canonical SMILES: COCCCN(C(=O)C(C)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C25H37N3O2/c1-19(2)25(29)28(14-9-15-30-4)18-22-17-21-11-10-20(3)16-23(21)26-24(22)27-12-7-5-6-8-13-27/h10-11,16-17,19H,5-9,12-15,18H2,1-4H3
• InChIKey: ZIDXNMMUQJIQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide
• 别名: N-{[2-(1-azepanyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5445013
• LogD (pH = 7.4): 5.0535917
• Log P: 5.0665555
• 摩尔折射率: 124.4298 cm^3
• 极化性: 48.656666 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: 5.66
• LOG S: -5.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6