3,6,7-trimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 678859
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2oc3c(c2C)ccc(c3C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H25NO5/c1-12-7-8-16-14(3)20(28-19(16)13(12)2)22(24)23-11-15-9-17(25-4)21(27-6)18(10-15)26-5/h7-10H,11H2,1-6H3,(H,23,24)
• InChIKey: JTMYHBMNEJRUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6,7-trimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6,7-trimethyl-N-(3,4,5-trimethoxybenzyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9184103
• LogD (pH = 7.4): 3.9184103
• Log P: 3.9184103
• Molar Refractivity: 107.8775 cm^3
• Polarizability: 41.82425 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -5.87
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 3