4-benzyl-3-ethyl-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 476077
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)CCN(CC1CC)Cc1oc(nn1)C(C)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-13-23(14-18-21-22-20(26-18)15(2)3)11-10-19(25)24(17)12-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: ITWFQDMMJBGZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3366953
• LogD (pH = 7.4): 2.1514819
• Log P: 2.1832867
• Molar Refractivity: 102.4814 cm^3
• Polarizability: 39.053036 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -4.58
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6