methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 823202
• Molecular Formular: C24H27N3O6S
• Molecular Mass: 485.55268
• Monoisotopic Mass: 485.1620566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H27N3O6S/c1-15-18(16(2)33-25-15)13-21(28)26-8-6-19-23(24(30)31-3)20(14-22(29)27(19)10-9-26)32-11-7-17-5-4-12-34-17/h4-5,12,14H,6-11,13H2,1-3H3
• InChIKey: OQZAAPIVXIDPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-oxo-9-[2-(2-thienyl)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): 1.2036563
• LogD (pH = 7.4): 1.2037033
• Log P: 1.2037039
• Molar Refractivity: 128.884 cm^3
• Polarizability: 47.68937 Å^3
• Polar Surface Area: 102.18 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: 3.33
• LOG S: -4.76
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 7