N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 732820
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(s1)C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C26H31N3O3S/c1-18-7-10-24(33-18)26(30)29(17-22-6-5-13-32-22)16-20-14-19-8-9-21(31-2)15-23(19)27-25(20)28-11-3-4-12-28/h7-10,14-15,22H,3-6,11-13,16-17H2,1-2H3
• InChIKey: HFQLKRYUAKOJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.571997
• LogD (pH = 7.4): 5.0689063
• Log P: 5.0813246
• Molar Refractivity: 132.4109 cm^3
• Polarizability: 51.09064 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.72
• LOG S: -5.7
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6