N1-methyl-N2-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 725204
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C1(C(C(=O)NCCc2oc(cc2)C)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)C1CCCCC1C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H24N2O3/c1-11-7-8-12(21-11)9-10-18-16(20)14-6-4-3-5-13(14)15(19)17-2/h7-8,13-14H,3-6,9-10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: MTWOXHMRUFTHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-methyl-N2-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: N1-methyl-N2-[2-(5-methylfuran-2-yl)ethyl]cyclohexane-1,2-dicarboxamide
• Synonyms: N-methyl-N'-[2-(5-methyl-2-furyl)ethyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1039915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9906085
• LogD (pH = 7.4): 0.99060875
• Log P: 0.99060875
• Molar Refractivity: 80.5422 cm^3
• Polarizability: 30.923365 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.56
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5