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

• ChemBase ID: 353507
• Molecular Formular: C28H36N2O6
• Molecular Mass: 496.59524
• Monoisotopic Mass: 496.25733688
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(OCC1)(C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H36N2O6/c1-28(2)19-21(12-17-36-28)26(32)29-13-11-22-25(27(33)34-3)23(18-24(31)30(22)15-14-29)35-16-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,7,10-17,19H2,1-3H3
• InChIKey: ANDSTSXUIRZFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,2-dimethyloxane-4-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-(2,2-dimethyloxane-4-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2,2-dimethyltetrahydro-2H-pyran-4-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

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3237295
• LogD (pH = 7.4): 2.323732
• Log P: 2.323732
• Molar Refractivity: 138.3873 cm^3
• Polarizability: 52.68851 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -5.14
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 7