6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 417402
• Molecular Formular: C24H34N4O5
• Molecular Mass: 458.55056
• Monoisotopic Mass: 458.25292021
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2C)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)CCn2nccc2C)cc(c1)OC
• InChI: InChI=1S/C24H34N4O5/c1-17(2)27-14-22(33-16-19-10-20(31-4)12-21(11-19)32-5)13-26(15-24(27)30)23(29)7-9-28-18(3)6-8-25-28/h6,8,10-12,17,22H,7,9,13-16H2,1-5H3
• InChIKey: LMENEWSCHNJHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.420359
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0978613
• LogD (pH = 7.4): 1.098241
• Log P: 1.0982457
• Molar Refractivity: 135.662 cm^3
• Polarizability: 48.04161 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.98
• LOG S: -2.68
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 6