N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 581455
• Molecular Formular: C29H30N2O5S
• Molecular Mass: 518.6239
• Monoisotopic Mass: 518.18754307
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1sccc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C29H30N2O5S/c1-33-23-10-5-4-9-21(23)27-19(16-22-24(34-2)12-13-25(35-3)28(22)30-27)17-31(18-20-8-6-14-36-20)29(32)26-11-7-15-37-26/h4-5,7,9-13,15-16,20H,6,8,14,17-18H2,1-3H3
• InChIKey: PUJBLWWEMXCBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.044838
• LogD (pH = 7.4): 5.0448976
• Log P: 5.0448985
• Molar Refractivity: 142.7621 cm^3
• Polarizability: 57.555717 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: 5.01
• LOG S: -4.83
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 6