(1S,2R)-N1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 759261
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: n1c(noc1CC(C)C)CNC(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-9-19-17(23)13-7-5-6-8-14(13)18(24)20-11-15-21-16(25-22-15)10-12(2)3/h4,12-14H,1,5-11H2,2-3H3,(H,19,23)(H,20,24)/t13-,14+/m1/s1
• InChIKey: SYUKAGYUXVSMTF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-allyl-N'-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.008073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.271758
• LogD (pH = 7.4): 2.2717574
• Log P: 2.2717583
• Molar Refractivity: 95.6429 cm^3
• Polarizability: 36.308796 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.21
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8