N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide

• ChemBase编号: 504735
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCC=C)CC1OCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C23H31N3O2/c1-5-6-12-21(27)26(16-20-11-8-13-28-20)15-19-14-18-10-7-9-17(2)22(18)24-23(19)25(3)4/h5,7,9-10,14,20H,1,6,8,11-13,15-16H2,2-4H3
• InChIKey: YBOWIGYBJICKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.879437
• LogD (pH = 7.4): 4.212834
• Log P: 4.2193885
• 摩尔折射率: 114.7042 cm^3
• 极化性: 44.73123 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7