methyl 3-(naphthalene-1-carbonyl)-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: 418173
• Molecular Formular: C29H27N3O5
• Molecular Mass: 497.54178
• Monoisotopic Mass: 497.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c3c(ccc1)cccc3)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C29H27N3O5/c1-36-29(35)27-24-12-15-31(28(34)23-11-6-8-20-7-2-3-10-22(20)23)16-17-32(24)26(33)19-25(27)37-18-13-21-9-4-5-14-30-21/h2-11,14,19H,12-13,15-18H2,1H3
• InChIKey: BAGVQXQLDBBDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(naphthalene-1-carbonyl)-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-(naphthalene-1-carbonyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1-naphthoyl)-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): 2.2288532
• LogD (pH = 7.4): 2.4137983
• Log P: 2.416808
• Molar Refractivity: 140.3646 cm^3
• Polarizability: 53.94876 Å^3
• Polar Surface Area: 89.04 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: 2.77
• LOG S: -5.98
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6