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

• ChemBase ID: 415069
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)OC)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCc1ccccn1
• InChI: InChI=1S/C25H25N3O6/c1-32-19-8-6-17(7-9-19)24(30)27-12-10-20-23(25(31)33-2)21(15-22(29)28(20)14-13-27)34-16-18-5-3-4-11-26-18/h3-9,11,15H,10,12-14,16H2,1-2H3
• InChIKey: HJVSCYONRPTCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(4-methoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-methoxybenzoyl)-7-oxo-9-(2-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): 1.0247728
• LogD (pH = 7.4): 1.0325471
• Log P: 1.0326473
• Molar Refractivity: 125.6782 cm^3
• Polarizability: 47.244476 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: 1.49
• LOG S: -3.98
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 5