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

• ChemBase ID: 623627
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)CC1c2ccccc2CCc2c1cccc2)O
• InChI: InChI=1S/C21H25NO3/c1-25-14-17(23)13-22-21(24)12-20-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)20/h2-9,17,20,23H,10-14H2,1H3,(H,22,24)
• InChIKey: CYVJINKTAUKVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-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-(2-hydroxy-3-methoxypropyl)-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-(2-hydroxy-3-methoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7789257
• LogD (pH = 7.4): 2.7789257
• Log P: 2.7789257
• Molar Refractivity: 98.6153 cm^3
• Polarizability: 38.12816 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -4.43
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5