methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 466080
• Molecular Formular: C28H31N3O5
• Molecular Mass: 489.56284
• Monoisotopic Mass: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C28H31N3O5/c1-34-24-11-4-3-8-21(24)9-7-15-30-16-12-23-27(28(33)35-2)25(20-26(32)31(23)18-17-30)36-19-13-22-10-5-6-14-29-22/h3-11,14,20H,12-13,15-19H2,1-2H3/b9-7+
• InChIKey: MVEJKOMLBZFFPI-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-7-oxo-9-[2-(2-pyridinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.0141257
• LogD (pH = 7.4): 2.4221752
• Log P: 2.52298
• Molar Refractivity: 140.3671 cm^3
• Polarizability: 53.017246 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.23
• LOG S: -4.28
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7