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

• ChemBase ID: 655767
• Molecular Formular: C23H21F3N2O3S2
• Molecular Mass: 494.5496496
• Monoisotopic Mass: 494.0945692
• SMILES: c1(c2n(c3c(SC(C2)c2sccc2)ccc(C(F)(F)F)c3)c(cc1=O)C)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1cccs1)C)C
• InChI: InChI=1S/C23H21F3N2O3S2/c1-13-10-17(30)21(22(31)27(2)7-8-29)16-12-20(19-4-3-9-32-19)33-18-6-5-14(23(24,25)26)11-15(18)28(13)16/h3-6,9-11,20,29H,7-8,12H2,1-2H3
• InChIKey: SHNNIOGKLIOUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N,15-dimethyl-13-oxo-9-(thiophen-2-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-(2-hydroxyethyl)-N,15-dimethyl-13-oxo-9-(thiophen-2-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-(2-hydroxyethyl)-N,11-dimethyl-9-oxo-6-(2-thienyl)-2-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8675401
• LogD (pH = 7.4): 3.8675406
• Log P: 3.8675406
• Molar Refractivity: 127.2585 cm^3
• Polarizability: 45.936985 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -5.66
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4