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

• ChemBase ID: 542583
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC=CCC1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H27N3O5/c1-31-24(30)22-19-10-12-26(23(29)17-7-3-2-4-8-17)13-14-27(19)21(28)15-20(22)32-16-18-9-5-6-11-25-18/h2-3,5-6,9,11,15,17H,4,7-8,10,12-14,16H2,1H3
• InChIKey: BLCHNAQHILYKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclohex-3-ene-1-carbonyl)-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-(cyclohex-3-ene-1-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-cyclohexen-1-ylcarbonyl)-7-oxo-9-(2-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): 1.0798491
• LogD (pH = 7.4): 1.0876245
• Log P: 1.0877246
• Molar Refractivity: 120.8633 cm^3
• Polarizability: 45.413445 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.11
• LOG S: -3.72
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5