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

• ChemBase ID: 544306
• Molecular Formular: C26H25N3O7
• Molecular Mass: 491.4926
• Monoisotopic Mass: 491.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C(=O)OC)cc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H25N3O7/c1-34-25(32)18-8-6-17(7-9-18)24(31)28-12-10-20-23(26(33)35-2)21(15-22(30)29(20)14-13-28)36-16-19-5-3-4-11-27-19/h3-9,11,15H,10,12-14,16H2,1-2H3
• InChIKey: JCOWNDIKOVXFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[4-(methoxycarbonyl)benzoyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 1.1937954
• Molar Refractivity: 131.2403 cm^3
• Polarizability: 49.17854 Å^3
• Polar Surface Area: 115.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1859211
• LogD (pH = 7.4): 1.1936953

供应商提供(Chembridge)

• Log P: 1.38
• LOG S: -4.66
• Polar Surface Area: 117.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 0