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: 662006
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1nocc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1ccon1
• InChI: InChI=1S/C21H20N2O2/c24-21(22-14-17-11-12-25-23-17)13-20-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20/h1-8,11-12,20H,9-10,13-14H2,(H,22,24)
• InChIKey: DVGHCZXHGRZUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-(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)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6267264
• LogD (pH = 7.4): 3.6267264
• Log P: 3.6267266
• Molar Refractivity: 97.1417 cm^3
• Polarizability: 36.865234 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.97
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4