N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 573416
• Molecular Formular: C29H26N2O4S
• Molecular Mass: 498.59274
• Monoisotopic Mass: 498.16132832
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C29H26N2O4S/c1-33-23-5-3-4-19(13-23)28-21(12-18-6-10-24(36-2)15-25(18)30-28)16-31(22-8-9-22)29(32)20-7-11-26-27(14-20)35-17-34-26/h3-7,10-15,22H,8-9,16-17H2,1-2H3
• InChIKey: OLIRKFCBTLREBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7441974
• LogD (pH = 7.4): 5.7457657
• Log P: 5.7457857
• Molar Refractivity: 140.4281 cm^3
• Polarizability: 56.84342 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.2
• LOG S: -4.39
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5