1-(2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetyl)-1,4-diazepan-5-one

• ChemBase ID: 402446
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C1(CC(=O)N2CCC(=O)NCC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c25-21-11-13-24(14-12-23-21)22(26)15-20-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,23,25)
• InChIKey: QTCVLSUSYHTCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.539581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6401167
• LogD (pH = 7.4): 2.6401167
• Log P: 2.6401167
• Molar Refractivity: 102.0399 cm^3
• Polarizability: 39.139503 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -2.98