methyl 7-oxo-3-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 360034
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C23H26N2O7/c1-13(2)32-18-11-19(27)25-10-9-24(8-7-15(25)21(18)23(29)30-3)22(28)14-12-31-17-6-4-5-16(26)20(14)17/h11-13H,4-10H2,1-3H3
• InChIKey: HZDCPNAKTSNGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-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-7-oxo-3-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-7-oxo-3-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038274
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5876469
• LogD (pH = 7.4): 0.5876469
• Log P: 0.5876469
• Molar Refractivity: 117.2625 cm^3
• Polarizability: 43.36467 Å^3
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.27
• LOG S: -2.63
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3