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

• ChemBase ID: 360188
• Molecular Formular: C27H27N3O6
• Molecular Mass: 489.51978
• Monoisotopic Mass: 489.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1Oc3c(C1)cccc3)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H27N3O6/c1-34-27(33)25-20-9-12-29(26(32)23-16-18-6-2-3-8-21(18)36-23)13-14-30(20)24(31)17-22(25)35-15-10-19-7-4-5-11-28-19/h2-8,11,17,23H,9-10,12-16H2,1H3
• InChIKey: IYRQOCYOHHRKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1-benzofuran-2-carbonyl)-7-oxo-9-[2-(pyridin-2-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-2-carbonyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-7-oxo-9-[2-(2-pyridinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.679976
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1539506
• LogD (pH = 7.4): 1.3388956
• Log P: 1.3419051
• Molar Refractivity: 132.2609 cm^3
• Polarizability: 50.334095 Å^3
• Polar Surface Area: 98.27 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: 1.97
• LOG S: -4.25
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6