6-[(3-methoxyphenyl)methoxy]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 468362
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CCc2ccccc2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C26H30N4O4/c1-28-24(11-13-27-28)26(32)30-17-23(34-19-21-9-6-10-22(15-21)33-2)16-29(25(31)18-30)14-12-20-7-4-3-5-8-20/h3-11,13,15,23H,12,14,16-19H2,1-2H3
• InChIKey: KFFIGDLUJHFLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-(2-methylpyrazole-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430878
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1586804
• LogD (pH = 7.4): 2.1586947
• Log P: 2.158695
• Molar Refractivity: 140.599 cm^3
• Polarizability: 49.35365 Å^3
• Polar Surface Area: 76.9 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: 3.97
• LOG S: -4.3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7