N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase ID: 338657
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)C1CCCCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCCC1)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C28H35N3O4/c1-33-24-12-13-25(34-2)26-23(24)17-21(27(29-26)30-14-6-7-15-30)18-31(19-22-11-8-16-35-22)28(32)20-9-4-3-5-10-20/h8,11-13,16-17,20H,3-7,9-10,14-15,18-19H2,1-2H3
• InChIKey: APYJRYLMNAZNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide
• Synonyms: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9665327
• LogD (pH = 7.4): 4.9900613
• Log P: 4.99037
• Molar Refractivity: 136.2084 cm^3
• Polarizability: 53.258884 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: 5.95
• LOG S: -5.22
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 6