methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 784062
• Molecular Formular: C24H31N3O6S
• Molecular Mass: 489.58444
• Monoisotopic Mass: 489.19335673
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc(NC(=O)C)cc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C24H31N3O6S/c1-16(28)25-21-7-6-18(34-21)14-26-9-8-19-23(24(30)31-2)20(13-22(29)27(19)11-10-26)33-15-17-5-3-4-12-32-17/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,25,28)
• InChIKey: QLXRAPXRZJHRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-{[5-(acetylamino)-2-thienyl]methyl}-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2652978
• LogD (pH = 7.4): 1.217252
• Log P: 1.4251957
• Molar Refractivity: 130.7209 cm^3
• Polarizability: 49.32412 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.89
• LOG S: -4.09
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7