N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase ID: 760031
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccc2c(c1)cc(o2)C)C1CC1
• InChI: InChI=1S/C20H19NO3/c1-13-9-16-11-15(5-8-19(16)24-13)20(23)21(17-6-7-17)12-14-3-2-4-18(22)10-14/h2-5,8-11,17,22H,6-7,12H2,1H3
• InChIKey: FEFIOPDZHMBDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: N-cyclopropyl-N-(3-hydroxybenzyl)-2-methyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.414612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5163426
• LogD (pH = 7.4): 3.512241
• Log P: 3.5163953
• Molar Refractivity: 92.7253 cm^3
• Polarizability: 36.13789 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.31
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4