methyl 9-[3-(dimethylamino)propoxy]-3-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 323887
• Molecular Formular: C24H34N4O6
• Molecular Mass: 474.54996
• Monoisotopic Mass: 474.24783483
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)CC(C)C)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C24H34N4O6/c1-16(2)13-17-14-18(25-34-17)23(30)27-9-7-19-22(24(31)32-5)20(33-12-6-8-26(3)4)15-21(29)28(19)11-10-27/h14-16H,6-13H2,1-5H3
• InChIKey: GNSSLJXNLYLHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(dimethylamino)propoxy]-3-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[3-(dimethylamino)propoxy]-3-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[3-(dimethylamino)propoxy]-3-[(5-isobutyl-3-isoxazolyl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4862297
• LogD (pH = 7.4): -1.1604578
• Log P: 0.88471735
• Molar Refractivity: 130.0593 cm^3
• Polarizability: 48.247944 Å^3
• Polar Surface Area: 105.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.67
• LOG S: -3.08
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7