methyl 3-(4-methyl-2-oxopentanoyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 338320
• Molecular Formular: C23H28N2O6S
• Molecular Mass: 460.54322
• Monoisotopic Mass: 460.16680763
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)CC(C)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O6S/c1-15(2)13-18(26)22(28)24-8-6-17-21(23(29)30-3)19(14-20(27)25(17)10-9-24)31-11-7-16-5-4-12-32-16/h4-5,12,14-15H,6-11,13H2,1-3H3
• InChIKey: UFTNXGKXKMZJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-2-oxopentanoyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(4-methyl-2-oxopentanoyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-methyl-2-oxopentanoyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 2.3952305
• LogD (pH = 7.4): 2.3952305
• Log P: 2.3952305
• Molar Refractivity: 122.1014 cm^3
• Polarizability: 45.99528 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.77
• LOG S: -4.55
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 7