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

• ChemBase ID: 362505
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C)cccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C25H27N3O4/c1-18-5-3-4-6-20(18)16-27-12-9-21-24(25(30)31-2)22(15-23(29)28(21)14-13-27)32-17-19-7-10-26-11-8-19/h3-8,10-11,15H,9,12-14,16-17H2,1-2H3
• InChIKey: UCKMKHCSKLKOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-methylbenzyl)-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: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3307358
• LogD (pH = 7.4): 1.53883
• Log P: 2.2656722
• Molar Refractivity: 124.4493 cm^3
• Polarizability: 46.97429 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.96
• LOG S: -3.23
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6