N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 549571
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccco1
• InChI: InChI=1S/C22H27N3O4/c1-6-20(26)25(14-16-8-7-11-29-16)13-15-12-17-18(27-4)9-10-19(28-5)21(17)23-22(15)24(2)3/h7-12H,6,13-14H2,1-5H3
• InChIKey: SBAIZIXXXWPXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• Synonyms: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.143914
• LogD (pH = 7.4): 3.1712458
• Log P: 3.171606
• Molar Refractivity: 112.0921 cm^3
• Polarizability: 43.665787 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -2.82
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4