(1S,2R)-N2-butyl-N1-methyl-N1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 570239
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-5-10-18-16(22)13-8-6-7-9-14(13)17(23)21(3)11-15-20-19-12(2)24-15/h13-14H,4-11H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: UHEYEECVYWOYIM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N2-butyl-N1-methyl-N1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N2-butyl-N1-methyl-N1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-butyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3960865
• LogD (pH = 7.4): 0.39608702
• Log P: 0.39608702
• Molar Refractivity: 91.5998 cm^3
• Polarizability: 34.723415 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.25
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7