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

• ChemBase ID: 499937
• Molecular Formular: C25H36N4O5
• Molecular Mass: 472.57714
• Monoisotopic Mass: 472.26857027
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(OCc2cc(OC)cc(c2)OC)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C25H36N4O5/c1-6-23-26-8-10-27(23)9-7-24(30)28-14-22(15-29(18(2)3)25(31)16-28)34-17-19-11-20(32-4)13-21(12-19)33-5/h8,10-13,18,22H,6-7,9,14-17H2,1-5H3
• InChIKey: VHHUHSDXUIBIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.420359
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.40567604
• LogD (pH = 7.4): 1.202691
• Log P: 1.399631
• Molar Refractivity: 128.528 cm^3
• Polarizability: 49.88385 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.95
• LOG S: -2.64
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 6