4-benzyl-3-ethyl-1-[3-(1H-imidazol-1-yl)propanoyl]-1,4-diazepan-5-one

• ChemBase ID: 686074
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCN(C(=O)CCn2cncc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCn1cncc1
• InChI: InChI=1S/C20H26N4O2/c1-2-18-15-23(19(25)8-11-22-13-10-21-16-22)12-9-20(26)24(18)14-17-6-4-3-5-7-17/h3-7,10,13,16,18H,2,8-9,11-12,14-15H2,1H3
• InChIKey: CHZUDCORUNQACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[3-(1H-imidazol-1-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[3-(imidazol-1-yl)propanoyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[3-(1H-imidazol-1-yl)propanoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7488573
• LogD (pH = 7.4): 1.2130903
• Log P: 1.2813085
• Molar Refractivity: 100.2951 cm^3
• Polarizability: 38.680397 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -3.18
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6