methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 489395
• Molecular Formular: C26H28N2O6S
• Molecular Mass: 496.57532
• Monoisotopic Mass: 496.16680763
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCCO2)cc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H28N2O6S/c1-31-26(30)25-20-4-7-27(16-19-2-3-21-22(14-19)34-12-11-33-21)8-9-28(20)24(29)15-23(25)32-10-5-18-6-13-35-17-18/h2-3,6,13-15,17H,4-5,7-12,16H2,1H3
• InChIKey: GBYHSERVMBLBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8600284
• LogD (pH = 7.4): 2.3436396
• Log P: 2.552159
• Molar Refractivity: 134.3832 cm^3
• Polarizability: 50.877415 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.91
• LOG S: -4.0
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7