6-[(3-methoxyphenyl)methoxy]-4-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 372753
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N1(C(=O)Cn2nc(cc2)C)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C27H32N4O4/c1-21-11-14-31(28-21)19-27(33)30-17-25(35-20-23-9-6-10-24(15-23)34-2)16-29(26(32)18-30)13-12-22-7-4-3-5-8-22/h3-11,14-15,25H,12-13,16-20H2,1-2H3
• InChIKey: LTHHGFSCFYDJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443174
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1895788
• LogD (pH = 7.4): 2.1904533
• Log P: 2.1904645
• Molar Refractivity: 144.1414 cm^3
• Polarizability: 51.39972 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.95
• LOG S: -4.02
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8