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

• ChemBase ID: 735762
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCCNc1cccnc1
• InChI: InChI=1S/C25H27N3O/c29-25(28-16-6-15-27-21-9-5-14-26-18-21)17-24-22-10-3-1-7-19(22)12-13-20-8-2-4-11-23(20)24/h1-5,7-11,14,18,24,27H,6,12-13,15-17H2,(H,28,29)
• InChIKey: LWRFBVALOOQGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2638235
• LogD (pH = 7.4): 3.5666335
• Log P: 3.5730224
• Molar Refractivity: 118.6006 cm^3
• Polarizability: 44.839718 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.24
• LOG S: -5.89
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7