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

• ChemBase ID: 322051
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCC)ccc1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1ccncc1
• InChI: InChI=1S/C26H29N3O5/c1-3-33-21-6-4-5-20(15-21)17-28-12-9-22-25(26(31)32-2)23(16-24(30)29(22)14-13-28)34-18-19-7-10-27-11-8-19/h4-8,10-11,15-16H,3,9,12-14,17-18H2,1-2H3
• InChIKey: GAIRJZIHJQISGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-ethoxyphenyl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(3-ethoxyphenyl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-ethoxybenzyl)-7-oxo-9-(4-pyridinylmethoxy)-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): -0.10684522
• LogD (pH = 7.4): 1.6170985
• Log P: 1.9513876
• Molar Refractivity: 130.6199 cm^3
• Polarizability: 49.574722 Å^3
• Polar Surface Area: 81.2 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: 2.96
• LOG S: -3.17
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6