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

• ChemBase ID: 337553
• Molecular Formular: C24H23N3O5S
• Molecular Mass: 465.52152
• Monoisotopic Mass: 465.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncsc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C24H23N3O5S/c1-31-24(30)22-19-6-7-26(23(29)18-13-33-14-25-18)8-9-27(19)21(28)12-20(22)32-17-10-15-4-2-3-5-16(15)11-17/h2-5,12-14,17H,6-11H2,1H3
• InChIKey: WTKXEJRDRILKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,3-thiazole-4-carbonyl)-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)-7-oxo-3-(1,3-thiazole-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,3-thiazol-4-ylcarbonyl)-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): 1.7594784
• LogD (pH = 7.4): 1.7594789
• Log P: 1.7594789
• Molar Refractivity: 124.4653 cm^3
• Polarizability: 46.25357 Å^3
• Polar Surface Area: 89.04 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: 1.71
• LOG S: -3.98
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4