N-methyl-9-oxo-N-(thiophen-3-ylmethyl)-9,10-dihydroacridine-4-carboxamide

• ChemBase ID: 436193
• Molecular Formular: C20H16N2O2S
• Molecular Mass: 348.41824
• Monoisotopic Mass: 348.09324876
• SMILES: c12c(C(=O)N(Cc3cscc3)C)cccc2c(=O)c2c([nH]1)cccc2
• Canonical SMILES: CN(C(=O)c1cccc2c1[nH]c1ccccc1c2=O)Cc1cscc1
• InChI: InChI=1S/C20H16N2O2S/c1-22(11-13-9-10-25-12-13)20(24)16-7-4-6-15-18(16)21-17-8-3-2-5-14(17)19(15)23/h2-10,12H,11H2,1H3,(H,21,23)
• InChIKey: ZXFXUXDEEAYLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-9-oxo-N-(thiophen-3-ylmethyl)-9,10-dihydroacridine-4-carboxamide
• IUPAC Traditional name: N-methyl-9-oxo-N-(thiophen-3-ylmethyl)-10H-acridine-4-carboxamide
• Synonyms: N-methyl-9-oxo-N-(3-thienylmethyl)-9,10-dihydroacridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0021863
• LogD (pH = 7.4): 5.0021863
• Log P: 5.0021863
• Molar Refractivity: 99.6519 cm^3
• Polarizability: 37.139538 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.76
• LOG S: -6.92
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3