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

• ChemBase ID: 695320
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N'-(oxolan-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N'-(oxolan-2-ylmethyl)succinamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.025116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6116719
• LogD (pH = 7.4): 1.9450688
• Log P: 1.9516236
• Molar Refractivity: 113.5467 cm^3
• Polarizability: 44.313255 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.25
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 7