4-(2-methoxyacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 598790
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O5/c1-29-18-24(28)26-15-22(31-17-20-9-6-10-21(13-20)30-2)14-25(23(27)16-26)12-11-19-7-4-3-5-8-19/h3-10,13,22H,11-12,14-18H2,1-2H3
• InChIKey: QCXBBTJXSZLKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(2-methoxyacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 4-(methoxyacetyl)-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.26059
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7825379
• LogD (pH = 7.4): 1.7825379
• Log P: 1.7825379
• Molar Refractivity: 117.601 cm^3
• Polarizability: 45.773693 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -1.86
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 7