N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 722061
• Molecular Formular: C30H31N3O6S
• Molecular Mass: 561.64864
• Monoisotopic Mass: 561.19335673
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1sccc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccs1)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C30H31N3O6S/c1-35-23-9-10-26(36-2)28-22(23)16-20(29(31-28)32-11-13-37-14-12-32)17-33(30(34)27-8-5-15-40-27)18-21-19-38-24-6-3-4-7-25(24)39-21/h3-10,15-16,21H,11-14,17-19H2,1-2H3
• InChIKey: ZYQOYZZSNKKCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.587992
• LogD (pH = 7.4): 4.609248
• Log P: 4.609526
• Molar Refractivity: 151.8132 cm^3
• Polarizability: 59.13866 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.81
• LOG S: -5.76
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 6