methyl 3-(2,3-dihydro-1-benzofuran-5-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: 332188
• Molecular Formular: C26H28N2O5S
• Molecular Mass: 480.57592
• Monoisotopic Mass: 480.17189301
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H28N2O5S/c1-31-26(30)25-21-4-8-27(16-19-2-3-22-20(14-19)6-12-32-22)9-10-28(21)24(29)15-23(25)33-11-5-18-7-13-34-17-18/h2-3,7,13-15,17H,4-6,8-12,16H2,1H3
• InChIKey: IRYVOCUQYFURJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1-benzofuran-5-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-benzofuran-5-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-benzofuran-5-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: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9111825
• LogD (pH = 7.4): 2.5562408
• Log P: 2.9212437
• Molar Refractivity: 133.1986 cm^3
• Polarizability: 50.098648 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -4.35
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7