methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 389648
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C29H28N2O5/c1-34-29(33)28-24-10-11-30(18-23-16-21-8-4-5-9-25(21)36-23)12-13-31(24)27(32)17-26(28)35-22-14-19-6-2-3-7-20(19)15-22/h2-9,16-17,22H,10-15,18H2,1H3
• InChIKey: DPUQGDKSEAPSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-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): 1.2005663
• LogD (pH = 7.4): 2.9213722
• Log P: 3.4373646
• Molar Refractivity: 138.0184 cm^3
• Polarizability: 53.285114 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.78
• LOG S: -4.37
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5