methyl 3-(2-methylbutyl)-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: 328976
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)C)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O4/c1-4-17(2)16-25-11-8-19-22(23(28)29-3)20(15-21(27)26(19)13-12-25)30-14-9-18-7-5-6-10-24-18/h5-7,10,15,17H,4,8-9,11-14,16H2,1-3H3
• InChIKey: RBLSFYIADSMERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylbutyl)-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-(2-methylbutyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-methylbutyl)-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 Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8046917
• LogD (pH = 7.4): 1.1543163
• Log P: 2.0351343
• Molar Refractivity: 117.3179 cm^3
• Polarizability: 44.758972 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -3.38
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7