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

• ChemBase ID: 410619
• Molecular Formular: C25H25N3O5S
• Molecular Mass: 479.5481
• Monoisotopic Mass: 479.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ncsc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)Cc1cscn1
• InChI: InChI=1S/C25H25N3O5S/c1-32-25(31)24-20-6-7-27(22(29)12-18-14-34-15-26-18)8-9-28(20)23(30)13-21(24)33-19-10-16-4-2-3-5-17(16)11-19/h2-5,13-15,19H,6-12H2,1H3
• InChIKey: YYXRZGBPCSJWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-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-[2-(1,3-thiazol-4-yl)acetyl]-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-ylacetyl)-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): 1.739445
• LogD (pH = 7.4): 1.7396418
• Log P: 1.7396443
• Molar Refractivity: 128.5167 cm^3
• Polarizability: 48.278366 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -3.95
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5