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

• ChemBase ID: 763078
• Molecular Formular: C24H28N4O5S
• Molecular Mass: 484.56792
• Monoisotopic Mass: 484.17804102
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(nsn3)cc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H28N4O5S/c1-31-24(30)23-20-7-8-27(14-16-5-6-18-19(12-16)26-34-25-18)9-10-28(20)22(29)13-21(23)33-15-17-4-2-3-11-32-17/h5-6,12-13,17H,2-4,7-11,14-15H2,1H3
• InChIKey: UXHLMVASXZPWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8000127
• LogD (pH = 7.4): 2.12287
• Log P: 2.252237
• Molar Refractivity: 130.2905 cm^3
• Polarizability: 50.187565 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.87
• LOG S: -2.86
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6