N-(1-carbamoylcyclohexyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 863809
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1(C(=O)N)CCCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C18H22N2O4/c1-11-13-7-6-12(23-2)10-14(13)24-15(11)16(21)20-18(17(19)22)8-4-3-5-9-18/h6-7,10H,3-5,8-9H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: GDYVRGXLBMINAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclohexyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclohexyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclohexyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.180895
• LogD (pH = 7.4): 2.180895
• Log P: 2.180895
• Molar Refractivity: 89.2169 cm^3
• Polarizability: 35.20416 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.52
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4