2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase ID: 771304
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: C(=O)(c1c(O)cccc1O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)C1CCCc2c1cccc2
• InChI: InChI=1S/C18H19NO3/c1-19(18(22)17-15(20)10-5-11-16(17)21)14-9-4-7-12-6-2-3-8-13(12)14/h2-3,5-6,8,10-11,14,20-21H,4,7,9H2,1H3
• InChIKey: HILQCMNRFYJLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• Synonyms: 2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.019718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6760726
• LogD (pH = 7.4): 4.5837345
• Log P: 4.6773734
• Molar Refractivity: 85.686 cm^3
• Polarizability: 32.362846 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -3.56
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2