2-(2,1,3-benzoxadiazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 723032
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c2c(non2)ccc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cccc2c1non2
• InChI: InChI=1S/C17H16N4O2/c18-17(22)15-8-11-4-1-2-5-12(11)9-21(15)10-13-6-3-7-14-16(13)20-23-19-14/h1-7,15H,8-10H2,(H2,18,22)
• InChIKey: HMZHDYSTFHDXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1,3-benzoxadiazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-(2,1,3-benzoxadiazol-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.71686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69959587
• LogD (pH = 7.4): 1.8351461
• Log P: 1.9120239
• Molar Refractivity: 86.2518 cm^3
• Polarizability: 33.769875 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -2.67
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3