7-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 866273
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1c2c(CNCC2)ccc1
• Canonical SMILES: O=c1[nH]ccc2c1cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H16N2O/c21-18-17-10-13(5-4-12(17)6-9-20-18)15-3-1-2-14-11-19-8-7-16(14)15/h1-6,9-10,19H,7-8,11H2,(H,20,21)
• InChIKey: LPWHQSHHXVCVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-isoquinolin-1-one
• Synonyms: 1,2,3,4-tetrahydro-5,7'-biisoquinolin-1'(2'H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5928791
• LogD (pH = 7.4): 0.5530556
• Log P: 2.5696924
• Molar Refractivity: 85.1296 cm^3
• Polarizability: 33.195267 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.08
• LOG S: -2.99
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 1