methyl 3-[(3-ethoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 819564
• Molecular Formular: C26H33N3O6
• Molecular Mass: 483.55672
• Monoisotopic Mass: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCC)ccc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CC(=O)N(C1)C
• InChI: InChI=1S/C26H33N3O6/c1-4-34-20-7-5-6-18(12-20)16-28-9-8-21-25(26(32)33-3)22(14-24(31)29(21)11-10-28)35-17-19-13-23(30)27(2)15-19/h5-7,12,14,19H,4,8-11,13,15-17H2,1-3H3
• InChIKey: GIKFPSCEESZSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-ethoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(3-ethoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-ethoxybenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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): -1.3768784
• LogD (pH = 7.4): 0.24432091
• Log P: 0.5770817
• Molar Refractivity: 133.359 cm^3
• Polarizability: 50.600082 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.26
• LOG S: -1.65
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6