methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 361409
• Molecular Formular: C26H27N3O6
• Molecular Mass: 477.50908
• Monoisotopic Mass: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(onc1C)C)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C26H27N3O6/c1-15-23(16(2)35-27-15)25(31)28-9-8-20-24(26(32)33-3)21(14-22(30)29(20)11-10-28)34-19-12-17-6-4-5-7-18(17)13-19/h4-7,14,19H,8-13H2,1-3H3
• InChIKey: GAAQOLMDAQOHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-(dimethyl-1,2-oxazole-4-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-7-oxo-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): 1.4103034
• LogD (pH = 7.4): 1.4103125
• Log P: 1.4103127
• Molar Refractivity: 130.8121 cm^3
• Polarizability: 47.974552 Å^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.02
• LOG S: -5.16
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4