N-[3-(furan-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 479299
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCc1occc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C18H19NO4/c1-12-15-8-7-14(21-2)11-16(15)23-17(12)18(20)19-9-3-5-13-6-4-10-22-13/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,19,20)
• InChIKey: NGRBAHGFHMJVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.844479
• LogD (pH = 7.4): 2.844479
• Log P: 2.844479
• Molar Refractivity: 86.7696 cm^3
• Polarizability: 33.807285 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.73
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 6