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

• ChemBase ID: 399289
• Molecular Formular: C24H26N4O6
• Molecular Mass: 466.48644
• Monoisotopic Mass: 466.18523457
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1c(=O)c3c(nc1)cccc3)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C24H26N4O6/c1-15(2)34-19-12-20(29)28-11-10-26(9-8-18(28)22(19)24(32)33-3)21(30)13-27-14-25-17-7-5-4-6-16(17)23(27)31/h4-7,12,14-15H,8-11,13H2,1-3H3
• InChIKey: JCRFYSYCPSDTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-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-[2-(4-oxoquinazolin-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-7-oxo-3-[(4-oxo-3(4H)-quinazolinyl)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.222755
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.16986217
• LogD (pH = 7.4): 0.17098697
• Log P: 0.17100133
• Molar Refractivity: 127.0154 cm^3
• Polarizability: 46.476772 Å^3
• Polar Surface Area: 108.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.35
• LOG S: -2.16
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4