methyl 3-(2-chlorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 498131
• Molecular Formular: C25H27ClN4O5
• Molecular Mass: 498.95868
• Monoisotopic Mass: 498.16699766
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(Cl)cccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O5/c1-28-16-17(15-27-28)6-5-13-35-21-14-22(31)30-12-11-29(10-9-20(30)23(21)25(33)34-2)24(32)18-7-3-4-8-19(18)26/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3
• InChIKey: PNTIMAKCNCARJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2-chlorobenzoyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-chlorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.09153
• LogD (pH = 7.4): 2.0916522
• Log P: 2.0916536
• Molar Refractivity: 144.9583 cm^3
• Polarizability: 49.727528 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.15
• LOG S: -5.82
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7