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

• ChemBase ID: 733922
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C24H25N3O/c28-24(27-15-14-26-20-8-5-13-25-17-20)16-23-21-9-3-1-6-18(21)11-12-19-7-2-4-10-22(19)23/h1-10,13,17,23,26H,11-12,14-16H2,(H,27,28)
• InChIKey: WOICXFVNUJYYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(pyridin-3-yl)amino]ethyl}-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-(pyridin-3-ylamino)ethyl]-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]cyclohepten-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7646265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.236573
• LogD (pH = 7.4): 3.5076804
• Log P: 3.5130627
• Molar Refractivity: 113.7352 cm^3
• Polarizability: 42.994244 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.91
• LOG S: -5.5
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6