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

• ChemBase ID: 361293
• Molecular Formular: C22H26N2O6S
• Molecular Mass: 446.51664
• Monoisotopic Mass: 446.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(=O)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CCC(=O)C
• InChI: InChI=1S/C22H26N2O6S/c1-15(25)3-4-19(26)23-8-5-17-21(22(28)29-2)18(13-20(27)24(17)10-9-23)30-11-6-16-7-12-31-14-16/h7,12-14H,3-6,8-11H2,1-2H3
• InChIKey: MGAIESUEUVDMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-(4-oxopentanoyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-3-(4-oxopentanoyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-(4-oxopentanoyl)-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.64738
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69593585
• LogD (pH = 7.4): 0.695936
• Log P: 0.695936
• Molar Refractivity: 117.5288 cm^3
• Polarizability: 44.16296 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: 1.55
• LOG S: -3.46
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 8