1-(4-methyl-1,4-diazepan-1-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 585971
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: C1(CC(=O)N2CCN(CCC2)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H28N2O/c1-24-13-6-14-25(16-15-24)23(26)17-22-20-9-4-2-7-18(20)11-12-19-8-3-5-10-21(19)22/h2-5,7-10,22H,6,11-17H2,1H3
• InChIKey: IQKRINGZZXBGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,4-diazepan-1-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1,4-diazepan-1-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• Synonyms: 1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0667664
• LogD (pH = 7.4): 2.8361044
• Log P: 3.5869915
• Molar Refractivity: 107.4215 cm^3
• Polarizability: 41.334484 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -3.54
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2