methyl 9-(cyclopentyloxy)-3-(furan-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 699695
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1occc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O6/c1-27-21(26)19-15-8-9-22(20(25)16-7-4-12-28-16)10-11-23(15)18(24)13-17(19)29-14-5-2-3-6-14/h4,7,12-14H,2-3,5-6,8-11H2,1H3
• InChIKey: VJKBDNHQUGPLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-(furan-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-(furan-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-(2-furoyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0169944
• LogD (pH = 7.4): 1.0169944
• Log P: 1.0169944
• Molar Refractivity: 106.0856 cm^3
• Polarizability: 39.59946 Å^3
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.65
• LOG S: -3.05
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4