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

• ChemBase ID: 861298
• Molecular Formular: C29H27N3O3S
• Molecular Mass: 497.60798
• Monoisotopic Mass: 497.17731274
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O3S/c1-20-16-25(34)28(29(35)31(14-15-33)19-21-8-3-2-4-9-21)24-17-27(22-10-7-13-30-18-22)36-26-12-6-5-11-23(26)32(20)24/h2-13,16,18,27,33H,14-15,17,19H2,1H3
• InChIKey: FJFOHWGOHZUASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5099463
• LogD (pH = 7.4): 3.58258
• Log P: 3.5836115
• Molar Refractivity: 146.7736 cm^3
• Polarizability: 54.85331 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -6.08
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6