4-(2,6-dimethoxyphenyl)-N-methylbenzamide

• ChemBase ID: 784181
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(c2ccc(C(=O)NC)cc2)c(OC)cccc1OC
• Canonical SMILES: CNC(=O)c1ccc(cc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C16H17NO3/c1-17-16(18)12-9-7-11(8-10-12)15-13(19-2)5-4-6-14(15)20-3/h4-10H,1-3H3,(H,17,18)
• InChIKey: QOPVHYJALNTQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethoxyphenyl)-N-methylbenzamide
• IUPAC Traditional name: 4-(2,6-dimethoxyphenyl)-N-methylbenzamide
• Synonyms: 2',6'-dimethoxy-N-methylbiphenyl-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.66
• LOG S: -2.6
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.3794448
• LogD (pH = 7.4): 2.379445
• Log P: 2.379445
• Molar Refractivity: 78.0957 cm^3
• Polarizability: 30.995087 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.640016
• H Acceptors: 3
• H Donor: 1