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

• ChemBase编号: 695320
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCC(=O)N)CC1OCCC1
• Canonical SMILES: NC(=O)CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C22H30N4O3/c1-15-6-4-7-16-12-17(22(25(2)3)24-21(15)16)13-26(14-18-8-5-11-29-18)20(28)10-9-19(23)27/h4,6-7,12,18H,5,8-11,13-14H2,1-3H3,(H2,23,27)
• InChIKey: UQKGSKOPEZDRII-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)butanediamide
• IUPAC传统名: N'-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N'-(oxolan-2-ylmethyl)succinamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 16.025116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6116719
• LogD (pH = 7.4): 1.9450688
• Log P: 1.9516236
• 摩尔折射率: 113.5467 cm^3
• 极化性: 44.313255 Å^3
• 极化表面积: 88.76 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.25
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 7