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

• ChemBase ID: 323939
• Molecular Formular: C21H24N2O5S
• Molecular Mass: 416.49066
• Monoisotopic Mass: 416.14059288
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H24N2O5S/c1-27-21(26)19-16-4-7-22(20(25)15-2-3-15)8-9-23(16)18(24)12-17(19)28-10-5-14-6-11-29-13-14/h6,11-13,15H,2-5,7-10H2,1H3
• InChIKey: DIORMXCOYZMDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclopropanecarbonyl-7-oxo-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 3-cyclopropanecarbonyl-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(cyclopropylcarbonyl)-7-oxo-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: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3212438
• LogD (pH = 7.4): 1.321244
• Log P: 1.321244
• Molar Refractivity: 110.4836 cm^3
• Polarizability: 41.496014 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -3.79
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6