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

• ChemBase ID: 330693
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C
• InChI: InChI=1S/C17H24N2O4/c1-18-8-7-13-16(17(21)22-2)14(23-12-5-3-4-6-12)11-15(20)19(13)10-9-18/h11-12H,3-10H2,1-2H3
• InChIKey: XITVRDNKUHMTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.68172336
• Log P: 0.875679
• Molar Refractivity: 88.753 cm^3
• Polarizability: 33.590233 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.77855176

供应商提供(Chembridge)

• Log P: 1.81
• LOG S: -0.64
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0