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

• ChemBase ID: 452857
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCc1ccccc1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-33-27(32)26-23-12-16-29(15-7-10-21-8-3-2-4-9-21)17-18-30(23)25(31)20-24(26)34-19-13-22-11-5-6-14-28-22/h2-6,8-9,11,14,20H,7,10,12-13,15-19H2,1H3
• InChIKey: VKNVMDWSDVGSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-(3-phenylpropyl)-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 7-oxo-3-(3-phenylpropyl)-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-(3-phenylpropyl)-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): 0.11521782
• LogD (pH = 7.4): 2.0678146
• Log P: 2.8039653
• Molar Refractivity: 132.9413 cm^3
• Polarizability: 50.58801 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -4.55
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9