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

• ChemBase ID: 861136
• Molecular Formular: C26H25ClN2O3S
• Molecular Mass: 481.0063
• Monoisotopic Mass: 480.12744135
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ccccc2)cc(cc1)Cl)C(=O)N(C1CCOC1)C
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N(C1COCC1)C)c1ccccc1
• InChI: InChI=1S/C26H25ClN2O3S/c1-16-12-22(30)25(26(31)28(2)19-10-11-32-15-19)21-14-23(17-6-4-3-5-7-17)33-24-13-18(27)8-9-20(24)29(16)21/h3-9,12-13,19,23H,10-11,14-15H2,1-2H3
• InChIKey: YRAFLEUSHVDTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N,15-dimethyl-13-oxo-N-(oxolan-3-yl)-9-phenyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC Traditional name: 5-chloro-N,15-dimethyl-13-oxo-N-(oxolan-3-yl)-9-phenyl-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• Synonyms: 3-chloro-N,11-dimethyl-9-oxo-6-phenyl-N-(tetrahydro-3-furanyl)-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): 4.272183
• LogD (pH = 7.4): 4.272184
• Log P: 4.272184
• Molar Refractivity: 136.4405 cm^3
• Polarizability: 51.04561 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.29
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3