[(dimethyl-1,2-oxazol-4-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine

• ChemBase ID: 749110
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(onc1C)C)CNC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C18H25N3O/c1-13(19-10-18-14(2)20-22-15(18)3)11-21-9-8-16-6-4-5-7-17(16)12-21/h4-7,13,19H,8-12H2,1-3H3
• InChIKey: YKBLLWFDODZXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl][(dimethyl-1,2-oxazol-4-yl)methyl]amine
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0206547
• LogD (pH = 7.4): 1.1559222
• Log P: 2.4266527
• Molar Refractivity: 90.8493 cm^3
• Polarizability: 34.567707 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.49
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 5