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

• ChemBase ID: 353770
• Molecular Formular: C26H27N3O6
• Molecular Mass: 477.50908
• Monoisotopic Mass: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(cc1)OC)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H27N3O6/c1-33-20-8-6-18(7-9-20)15-23(30)28-12-10-21-25(26(32)34-2)22(16-24(31)29(21)14-13-28)35-17-19-5-3-4-11-27-19/h3-9,11,16H,10,12-15,17H2,1-2H3
• InChIKey: KIQFWXIKQIHNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(4-methoxyphenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(4-methoxyphenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(4-methoxyphenyl)acetyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0049384
• LogD (pH = 7.4): 1.0127125
• Log P: 1.0128126
• Molar Refractivity: 129.7296 cm^3
• Polarizability: 49.28961 Å^3
• Polar Surface Area: 98.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.9
• LOG S: -4.02
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6