N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 742829
• Molecular Formular: C34H34N4O5
• Molecular Mass: 578.65756
• Monoisotopic Mass: 578.25292021
• SMILES: n1c(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1)OC
• InChI: InChI=1S/C34H34N4O5/c1-40-28-8-4-7-24(18-28)33-26(17-25-19-31(41-2)32(42-3)20-30(25)36-33)21-37(22-29-9-5-16-43-29)34(39)23-10-12-27(13-11-23)38-15-6-14-35-38/h4,6-8,10-15,17-20,29H,5,9,16,21-22H2,1-3H3
• InChIKey: LLPYDUJRCVKCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.203765
• LogD (pH = 7.4): 5.217655
• Log P: 5.2178354
• Molar Refractivity: 164.2339 cm^3
• Polarizability: 65.978325 Å^3
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 5.97
• LOG S: -5.99
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 7