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

• ChemBase ID: 369352
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C20H23NO2/c22-13-5-12-21-20(23)14-19-17-8-3-1-6-15(17)10-11-16-7-2-4-9-18(16)19/h1-4,6-9,19,22H,5,10-14H2,(H,21,23)
• InChIKey: WOGVCVZHWYBQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-hydroxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.826094
• LogD (pH = 7.4): 2.826094
• Log P: 2.826094
• Molar Refractivity: 92.767 cm^3
• Polarizability: 35.604343 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -4.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5