N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 711739
• Molecular Formular: C29H34N2O6
• Molecular Mass: 506.59006
• Monoisotopic Mass: 506.24168682
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C29H34N2O6/c1-29(17-35-18-29)19-37-26-13-20(10-11-25(26)34-3)14-31(15-21-7-6-12-36-21)28(33)23-16-30(2)24-9-5-4-8-22(24)27(23)32/h4-5,8-11,13,16,21H,6-7,12,14-15,17-19H2,1-3H3
• InChIKey: VPGDROODNHCVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• Synonyms: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-1-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0636957
• LogD (pH = 7.4): 3.0636997
• Log P: 3.0637
• Molar Refractivity: 140.9187 cm^3
• Polarizability: 53.945946 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.2
• LOG S: -4.42
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8