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

• ChemBase ID: 504735
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.879437
• LogD (pH = 7.4): 4.212834
• Log P: 4.2193885
• Molar Refractivity: 114.7042 cm^3
• Polarizability: 44.73123 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.48
• LOG S: -4.79
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7