3-(4-hydroxyphenyl)-N-methyl-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 678503
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H17NO2/c1-3-11-18(2)17(20)15-6-4-5-14(12-15)13-7-9-16(19)10-8-13/h3-10,12,19H,1,11H2,2H3
• InChIKey: ODMZVWKKXHXZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-methyl-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-methyl-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-4'-hydroxy-N-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3461292
• LogD (pH = 7.4): 3.3446598
• Log P: 3.346148
• Molar Refractivity: 81.2096 cm^3
• Polarizability: 31.878122 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -2.88
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4