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

• ChemBase ID: 578168
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ncccc2)cccc1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccn1)C)C(C)C
• InChI: InChI=1S/C26H29N3O3S/c1-17(2)28(13-14-32-4)26(31)25-21-16-24(19-9-7-8-12-27-19)33-23-11-6-5-10-20(23)29(21)18(3)15-22(25)30/h5-12,15,17,24H,13-14,16H2,1-4H3
• InChIKey: GLFUOZXYMBTYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3866105
• LogD (pH = 7.4): 3.405287
• Log P: 3.405531
• Molar Refractivity: 135.6817 cm^3
• Polarizability: 50.8573 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -4.22
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4