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

• ChemBase ID: 631746
• 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[nH]c(c1)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C26H30N4O4/c1-19-13-24(28-27-19)26(32)30-16-23(34-18-21-9-6-10-22(14-21)33-2)15-29(25(31)17-30)12-11-20-7-4-3-5-8-20/h3-10,13-14,23H,11-12,15-18H2,1-2H3,(H,27,28)
• InChIKey: QSTFDKQDSCASMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.848674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7004225
• LogD (pH = 7.4): 2.7002788
• Log P: 2.7004294
• Molar Refractivity: 130.2832 cm^3
• Polarizability: 49.357986 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -4.83
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 7