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

• ChemBase ID: 436233
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCCn1cncc1
• InChI: InChI=1S/C23H25N3O/c27-23(25-12-5-14-26-15-13-24-17-26)16-22-20-8-3-1-6-18(20)10-11-19-7-2-4-9-21(19)22/h1-4,6-9,13,15,17,22H,5,10-12,14,16H2,(H,25,27)
• InChIKey: YCDIJLQZLSBLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-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-(imidazol-1-yl)propyl]-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-(1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.852476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8902867
• LogD (pH = 7.4): 3.3544574
• Log P: 3.423123
• Molar Refractivity: 108.4152 cm^3
• Polarizability: 41.400013 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -5.86
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6