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

• ChemBase ID: 824288
• Molecular Formular: C23H26N4O5S
• Molecular Mass: 470.54134
• Monoisotopic Mass: 470.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1nccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CCn1cccn1
• InChI: InChI=1S/C23H26N4O5S/c1-31-23(30)22-18-3-9-25(20(28)4-10-26-8-2-7-24-26)11-12-27(18)21(29)15-19(22)32-13-5-17-6-14-33-16-17/h2,6-8,14-16H,3-5,9-13H2,1H3
• InChIKey: KOTZJHIYCMYZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-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-[3-(pyrazol-1-yl)propanoyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-9-[2-(3-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): 0.88076055
• LogD (pH = 7.4): 0.88089365
• Log P: 0.8808954
• Molar Refractivity: 136.1861 cm^3
• Polarizability: 46.796844 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.82
• LOG S: -4.29
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 8