methyl 3-(4-methyl-1,3-oxazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 364803
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nco1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C25H27N3O6/c1-17-23(34-16-26-17)24(30)27-11-10-19-22(25(31)32-2)20(15-21(29)28(19)13-12-27)33-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,15-16H,6,9-14H2,1-2H3
• InChIKey: CJWKZKJCEUZZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-1,3-oxazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(4-methyl-1,3-oxazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0530114
• LogD (pH = 7.4): 1.0530115
• Log P: 1.0530115
• Molar Refractivity: 126.4285 cm^3
• Polarizability: 47.013706 Å^3
• Polar Surface Area: 102.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 1.82
• LOG S: -4.78
• Polar Surface Area: 103.87 Å^2