6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 496539
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)CCn1cccn1
• InChI: InChI=1S/C23H32N4O4/c1-18(2)13-25-14-21(31-17-19-6-4-7-20(12-19)30-3)15-26(16-23(25)29)22(28)8-11-27-10-5-9-24-27/h4-7,9-10,12,18,21H,8,11,13-17H2,1-3H3
• InChIKey: FZUABXCITJCQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[3-(pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5272743
• Log P: 1.5272759
• Molar Refractivity: 128.6259 cm^3
• Polarizability: 45.583904 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 19.446133
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.527141

供应商提供(Chembridge)

• Log P: 4.09
• LOG S: -2.3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0