N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3-methylthiophene-2-carboxamide

• ChemBase ID: 828839
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: C(=O)(c1c(ccs1)C)Nc1c(c(C(=O)NC2CCCCC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1sccc1C)NC1CCCCC1
• InChI: InChI=1S/C20H24N2O2S/c1-13-11-12-25-18(13)20(24)22-17-10-6-9-16(14(17)2)19(23)21-15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: YODUWLJCQPHENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3-methylthiophene-2-carboxamide
• Synonyms: N-{3-[(cyclohexylamino)carbonyl]-2-methylphenyl}-3-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8784413
• LogD (pH = 7.4): 4.8784328
• Log P: 4.878442
• Molar Refractivity: 103.5531 cm^3
• Polarizability: 38.284897 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -4.45
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4