methyl 7-oxo-9-(propan-2-yloxy)-3-(thian-4-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 518155
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCSCC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)25-16-12-17(22)21-9-8-20(14-5-10-26-11-6-14)7-4-15(21)18(16)19(23)24-3/h12-14H,4-11H2,1-3H3
• InChIKey: XRGPPRYHSGUAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-(propan-2-yloxy)-3-(thian-4-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-isopropoxy-7-oxo-3-(thian-4-yl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-7-oxo-3-(tetrahydro-2H-thiopyran-4-yl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 40.327934 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3992033
• LogD (pH = 7.4): 0.37200207
• Log P: 1.1470203
• Molar Refractivity: 105.9603 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -1.75