6-[(3,5-dimethoxyphenyl)methoxy]-4-[(4-hydroxyphenyl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 421244
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(cc(c1)OC)OC)Cc1ccc(cc1)O)C(C)C
• Canonical SMILES: COc1cc(COC2CN(Cc3ccc(cc3)O)CC(=O)N(C2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C24H32N2O5/c1-17(2)26-14-23(31-16-19-9-21(29-3)11-22(10-19)30-4)13-25(15-24(26)28)12-18-5-7-20(27)8-6-18/h5-11,17,23,27H,12-16H2,1-4H3
• InChIKey: SKCCDFMFQWNZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[(4-hydroxyphenyl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[(4-hydroxyphenyl)methyl]-1-isopropyl-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethoxybenzyl)oxy]-4-(4-hydroxybenzyl)-1-isopropyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4304957
• LogD (pH = 7.4): 2.651501
• Log P: 2.7532504
• Molar Refractivity: 119.7329 cm^3
• Polarizability: 46.670906 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.56
• LOG S: -2.58
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 5