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

• ChemBase ID: 330535
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H31N3O5/c1-28(2,3)21-9-7-20(8-10-21)26(33)30-13-11-22-25(27(34)35-4)23(16-24(32)31(22)15-14-30)36-18-19-6-5-12-29-17-19/h5-10,12,16-17H,11,13-15,18H2,1-4H3
• InChIKey: VBPRJFUUBJYYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-tert-butylbenzoyl)-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-tert-butylbenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-tert-butylbenzoyl)-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): 2.594165
• LogD (pH = 7.4): 2.6530836
• Log P: 2.6539028
• Molar Refractivity: 138.4031 cm^3
• Polarizability: 51.976093 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.1
• LOG S: -5.45
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6