methyl 2-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase ID: 642117
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(Cc1ccncc1)CC)CC(=O)OC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)C)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O3/c1-4-24(13-17-7-9-23-10-8-17)14-19-12-18-6-5-16(2)11-20(18)25(22(19)27)15-21(26)28-3/h5-12H,4,13-15H2,1-3H3
• InChIKey: BLLSLDHQTJGTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-2-oxoquinolin-1-yl)acetate
• Synonyms: methyl [3-{[ethyl(4-pyridinylmethyl)amino]methyl}-7-methyl-2-oxo-1(2H)-quinolinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3043609
• LogD (pH = 7.4): 1.4697732
• Log P: 2.2856417
• Molar Refractivity: 109.3529 cm^3
• Polarizability: 41.787003 Å^3
• Polar Surface Area: 62.74 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: 2.27
• LOG S: -2.27
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6