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

• ChemBase ID: 746826
• Molecular Formular: C20H20N4O5S2
• Molecular Mass: 460.5266
• Monoisotopic Mass: 460.08751176
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nsnc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C20H20N4O5S2/c1-28-20(27)18-15-4-6-23(19(26)14-12-21-31-22-14)7-8-24(15)17(25)11-16(18)29-9-5-13-3-2-10-30-13/h2-3,10-12H,4-9H2,1H3
• InChIKey: OZSRUDDXWGDOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-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 7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-(1,2,5-thiadiazol-3-ylcarbonyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2963635
• LogD (pH = 7.4): 1.2963636
• Log P: 1.2963636
• Molar Refractivity: 118.0536 cm^3
• Polarizability: 43.16771 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.88
• LOG S: -3.87
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 6