2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 430926
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n1c([nH]c2c1cc(CC(=O)N1Cc3c(CC1)cccc3)cc2)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H19N3O/c1-13-20-17-7-6-14(10-18(17)21-13)11-19(23)22-9-8-15-4-2-3-5-16(15)12-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: UEKZQHSTJGTOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• Synonyms: 2-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6685928
• LogD (pH = 7.4): 2.394808
• Log P: 2.4250882
• Molar Refractivity: 90.2546 cm^3
• Polarizability: 35.711887 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -3.73
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2