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

• ChemBase ID: 531244
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: C1(CC(=O)N(Cc2nocc2)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CN(C(=O)CC1c2ccccc2CCc2c1cccc2)Cc1ccon1
• InChI: InChI=1S/C22H22N2O2/c1-24(15-18-12-13-26-23-18)22(25)14-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,12-13,21H,10-11,14-15H2,1H3
• InChIKey: KYQOELHRVDCDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-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-methyl-N-(1,2-oxazol-3-ylmethyl)-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][7]annulen-5-yl)-N-(3-isoxazolylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8504026
• LogD (pH = 7.4): 3.8504026
• Log P: 3.8504026
• Molar Refractivity: 102.0384 cm^3
• Polarizability: 38.708263 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.38
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4