N-(furan-2-ylmethyl)-2-hydroxy-5-methyl-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 416180
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(C(=O)N(Cc2occc2)CC=C)c(ccc(c1)C)O
• Canonical SMILES: C=CCN(C(=O)c1cc(C)ccc1O)Cc1ccco1
• InChI: InChI=1S/C16H17NO3/c1-3-8-17(11-13-5-4-9-20-13)16(19)14-10-12(2)6-7-15(14)18/h3-7,9-10,18H,1,8,11H2,2H3
• InChIKey: IJIXYGGYQLLCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-hydroxy-5-methyl-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-hydroxy-5-methyl-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-N-(2-furylmethyl)-2-hydroxy-5-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.522491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6466544
• LogD (pH = 7.4): 3.6157067
• Log P: 3.647064
• Molar Refractivity: 78.1181 cm^3
• Polarizability: 29.111216 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.26
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5