N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 549468
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-7-17-11-18(20-24-17)19(23)22(3)13-16-10-14-8-5-6-9-15(14)12-21(16)2/h5-6,8-9,11,16H,4,7,10,12-13H2,1-3H3
• InChIKey: OKJLNDWOKYTUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1119002
• LogD (pH = 7.4): 2.717283
• Log P: 3.0310595
• Molar Refractivity: 95.886 cm^3
• Polarizability: 36.034927 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.06
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5