N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 468892
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C25H26N2O2/c1-16-14-26-23(17(2)25(16)29)15-27-24(28)13-22-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22/h3-10,14,22H,11-13,15H2,1-2H3,(H,26,29)(H,27,28)
• InChIKey: UTXUIUAFXYTJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7647176
• LogD (pH = 7.4): 4.767574
• Log P: 4.767786
• Molar Refractivity: 115.6061 cm^3
• Polarizability: 44.13134 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -5.42
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4