6-[(3-methoxyphenyl)methoxy]-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 343547
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C30H32N2O6/c1-36-23-10-5-9-22(15-23)19-37-24-16-31(14-13-21-7-3-2-4-8-21)28(34)18-32(17-24)30(35)25-20-38-27-12-6-11-26(33)29(25)27/h2-5,7-10,15,20,24H,6,11-14,16-19H2,1H3
• InChIKey: PMRSYHNNWLYQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037984
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.023052
• LogD (pH = 7.4): 3.023052
• Log P: 3.023052
• Molar Refractivity: 142.6317 cm^3
• Polarizability: 54.350224 Å^3
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.78
• LOG S: -3.84
• Polar Surface Area: 89.29 Å^2
• Rotatable Bonds: 7