N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase ID: 825265
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12cc(oc1ccc(C(=O)NCCC1Oc3c(OC1)cccc3)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19NO4/c1-13-10-15-11-14(6-7-17(15)24-13)20(22)21-9-8-16-12-23-18-4-2-3-5-19(18)25-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,21,22)
• InChIKey: YRWDPNBZQMLJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.840827
• LogD (pH = 7.4): 2.840827
• Log P: 2.840827
• Molar Refractivity: 93.6059 cm^3
• Polarizability: 36.884533 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.81
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4