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

• ChemBase ID: 441182
• Molecular Formular: C24H31N3O6
• Molecular Mass: 457.51944
• Monoisotopic Mass: 457.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(onc1C)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C24H31N3O6/c1-15-18(16(2)33-25-15)8-9-21(28)26-11-10-19-23(24(30)31-3)20(32-17-6-4-5-7-17)14-22(29)27(19)13-12-26/h14,17H,4-13H2,1-3H3
• InChIKey: KQIKODNRTPVXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-7-oxo-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): 1.0769047
• LogD (pH = 7.4): 1.0769581
• Log P: 1.0769587
• Molar Refractivity: 123.5303 cm^3
• Polarizability: 46.124905 Å^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.05
• LOG S: -3.49
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6