N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 858036
• Molecular Formular: C29H30N2O5S
• Molecular Mass: 518.6239
• Monoisotopic Mass: 518.18754307
• SMILES: n1c(c(CN(C(=O)c2sccc2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C29H30N2O5S/c1-33-22-8-4-7-19(14-22)28-21(13-20-15-25(34-2)26(35-3)16-24(20)30-28)17-31(18-23-9-5-11-36-23)29(32)27-10-6-12-37-27/h4,6-8,10,12-16,23H,5,9,11,17-18H2,1-3H3
• InChIKey: GOHAUFGMEBTCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.030885
• LogD (pH = 7.4): 5.0447187
• Log P: 5.0448985
• Molar Refractivity: 142.7621 cm^3
• Polarizability: 57.542976 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.22
• LOG S: -4.01
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 6