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

• ChemBase ID: 519317
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(no1)CCOC)Cc1ccccc1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-3-17-14-23(15-19-21-18(22-27-19)10-12-26-2)11-9-20(25)24(17)13-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: DECJYBILYLAEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3749309
• LogD (pH = 7.4): 2.1841612
• Log P: 2.2154534
• Molar Refractivity: 104.307 cm^3
• Polarizability: 39.757977 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.38
• LOG S: -3.95
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8