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

• ChemBase ID: 794300
• Molecular Formular: C21H27N3O5S
• Molecular Mass: 433.52118
• Monoisotopic Mass: 433.16714198
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nccs1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C21H27N3O5S/c1-27-21(26)20-16-5-7-23(13-18-22-6-11-30-18)8-9-24(16)19(25)12-17(20)29-14-15-4-2-3-10-28-15/h6,11-12,15H,2-5,7-10,13-14H2,1H3
• InChIKey: HTDQPLYPGOECFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(oxan-2-ylmethoxy)-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-3-(1,3-thiazol-2-ylmethyl)-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): 0.08714841
• LogD (pH = 7.4): 0.81573164
• Log P: 0.8405672
• Molar Refractivity: 114.3435 cm^3
• Polarizability: 43.55223 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.38
• LOG S: -1.96
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6