N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 621610
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c2c(no1)cccc2)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-22-12-14-7-3-2-6-13(14)10-15(22)11-20-19(23)18-16-8-4-5-9-17(16)21-24-18/h2-9,15H,10-12H2,1H3,(H,20,23)
• InChIKey: JVGDLYVBNLDLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7553112
• LogD (pH = 7.4): 2.297957
• Log P: 2.550209
• Molar Refractivity: 93.0423 cm^3
• Polarizability: 36.279472 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.13
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3