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

• ChemBase ID: 360198
• Molecular Formular: C26H21F2N3O3S
• Molecular Mass: 493.5250464
• Monoisotopic Mass: 493.12716899
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(cc(cc2)F)F)cccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)C1Cc2n(c3c(S1)cccc3)c(C)cc(=O)c2C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C26H21F2N3O3S/c1-15-11-22(32)25(26(33)30(2)14-17-9-10-34-29-17)21-13-24(18-8-7-16(27)12-19(18)28)35-23-6-4-3-5-20(23)31(15)21/h3-12,24H,13-14H2,1-2H3
• InChIKey: VTHAOTJHBCLCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2228065
• LogD (pH = 7.4): 4.222807
• Log P: 4.222807
• Molar Refractivity: 133.9908 cm^3
• Polarizability: 48.657394 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -5.48
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 4