N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 677434
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21NO4/c1-12-8-9-16-14(3)20(26-19(16)13(12)2)21(23)22-10-15-11-24-17-6-4-5-7-18(17)25-15/h4-9,15H,10-11H2,1-3H3,(H,22,23)
• InChIKey: FQZLKYDYHBTORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.041571
• LogD (pH = 7.4): 4.041571
• Log P: 4.041571
• Molar Refractivity: 98.5919 cm^3
• Polarizability: 38.579742 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -6.15
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 3