N-methyl-N-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 723209
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1c(oc(n1)CN(C1c2c(CCC1)cccc2)C)C(C)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)17-19-18-16(21-17)11-20(3)15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,12,15H,6,8,10-11H2,1-3H3
• InChIKey: CXAMZNIDWITUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3824435
• LogD (pH = 7.4): 2.8504608
• Log P: 3.0491016
• Molar Refractivity: 85.2898 cm^3
• Polarizability: 32.239216 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -3.28
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4