methyl 9-(oxan-2-ylmethoxy)-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: 351125
• Molecular Formular: C22H27N3O6S
• Molecular Mass: 461.53128
• Monoisotopic Mass: 461.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ncsc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cscn1
• InChI: InChI=1S/C22H27N3O6S/c1-29-22(28)21-17-5-6-24(19(26)10-15-13-32-14-23-15)7-8-25(17)20(27)11-18(21)31-12-16-4-2-3-9-30-16/h11,13-14,16H,2-10,12H2,1H3
• InChIKey: KEUGVKZXOQZRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(oxan-2-ylmethoxy)-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-(oxan-2-ylmethoxy)-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 7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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: 6
• H Donor: 0
• LogD (pH = 5.5): 0.48981273
• LogD (pH = 7.4): 0.49000958
• Log P: 0.49001208
• Molar Refractivity: 119.025 cm^3
• Polarizability: 45.13333 Å^3
• Polar Surface Area: 98.27 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: 1.85
• LOG S: -3.16
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6