N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 532729
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-25-14-17-10-6-5-9-16(17)12-18(25)21(26)22-13-19-23-20(27-24-19)11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,26)
• InChIKey: SAJBPSYIMCCLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.579477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9702252
• LogD (pH = 7.4): 3.0453024
• Log P: 3.110414
• Molar Refractivity: 104.3611 cm^3
• Polarizability: 39.431423 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.77
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5