N,15-dimethyl-13-oxo-9-(pyridin-3-yl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase ID: 326318
• Molecular Formular: C22H18F3N3O2S
• Molecular Mass: 445.4574296
• Monoisotopic Mass: 445.10718249
• SMILES: n12c(c(c(=O)cc2C)C(=O)NC)CC(Sc2c1cc(C(F)(F)F)cc2)c1cnccc1
• Canonical SMILES: CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C22H18F3N3O2S/c1-12-8-17(29)20(21(30)26-2)16-10-19(13-4-3-7-27-11-13)31-18-6-5-14(22(23,24)25)9-15(18)28(12)16/h3-9,11,19H,10H2,1-2H3,(H,26,30)
• InChIKey: MDYIYBGYENDLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,15-dimethyl-13-oxo-9-(pyridin-3-yl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC Traditional name: N,15-dimethyl-13-oxo-9-(pyridin-3-yl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• Synonyms: N,11-dimethyl-9-oxo-6-(3-pyridinyl)-2-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1297479
• LogD (pH = 7.4): 3.2023814
• Log P: 3.2034128
• Molar Refractivity: 116.9457 cm^3
• Polarizability: 42.00792 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -6.19
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2