methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 509898
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(SC)cc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC(C)C
• InChI: InChI=1S/C23H28N2O5S/c1-15(2)30-19-14-21(27)25-12-11-24(10-9-18(25)22(19)23(28)29-3)20(26)13-16-5-7-17(31-4)8-6-16/h5-8,14-15H,9-13H2,1-4H3
• InChIKey: LCJXYUQCWFVUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-isopropoxy-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-3-{[4-(methylthio)phenyl]acetyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9838114
• LogD (pH = 7.4): 1.9838114
• Log P: 1.9838114
• Molar Refractivity: 123.2592 cm^3
• Polarizability: 46.632343 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -3.74
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4