N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase ID: 522804
• Molecular Formular: C31H36N4O4
• Molecular Mass: 528.64194
• Monoisotopic Mass: 528.27365565
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CN(C(=O)CCn1nc(cc1C)C)C1CC1)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)CCn1nc(cc1C)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C31H36N4O4/c1-19-9-7-8-10-24(19)29-22(16-25-26(32-29)17-27(37-4)31(39-6)30(25)38-5)18-34(23-11-12-23)28(36)13-14-35-21(3)15-20(2)33-35/h7-10,15-17,23H,11-14,18H2,1-6H3
• InChIKey: CLUKFLXNUSXTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide
• Synonyms: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4516487
• LogD (pH = 7.4): 4.5078564
• Log P: 4.5086184
• Molar Refractivity: 162.0423 cm^3
• Polarizability: 60.518295 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.47
• LOG S: -6.12
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7