methyl 3-[4-(2-methylpropyl)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 313475
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)CC(C)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C28H31N3O5/c1-19(2)15-20-6-8-22(9-7-20)27(33)30-12-10-23-26(28(34)35-3)24(16-25(32)31(23)14-13-30)36-18-21-5-4-11-29-17-21/h4-9,11,16-17,19H,10,12-15,18H2,1-3H3
• InChIKey: BNGDFWKHDRYWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(2-methylpropyl)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[4-(2-methylpropyl)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-isobutylbenzoyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 2.7386866
• LogD (pH = 7.4): 2.7976053
• Log P: 2.7984245
• Molar Refractivity: 138.529 cm^3
• Polarizability: 51.977375 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.23
• LOG S: -5.32
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6