N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase ID: 744145
• Molecular Formular: C29H27N3O2S
• Molecular Mass: 481.60858
• Monoisotopic Mass: 481.18239812
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1c2c(ccc1)cccc2)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc2c1cccc2)Cc1ccco1)N(C)C
• InChI: InChI=1S/C29H27N3O2S/c1-31(2)28-22(16-21-13-14-24(35-3)17-27(21)30-28)18-32(19-23-10-7-15-34-23)29(33)26-12-6-9-20-8-4-5-11-25(20)26/h4-17H,18-19H2,1-3H3
• InChIKey: AIZMOWYWNKOKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide
• Synonyms: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1-naphthamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.095847
• LogD (pH = 7.4): 6.255792
• Log P: 6.258281
• Molar Refractivity: 144.4184 cm^3
• Polarizability: 56.790718 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.85
• LOG S: -7.0
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5