(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 388270
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(noc2c1CCCC2)CN(Cc1c2c(non2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H18N4O2/c1-20(9-11-5-4-7-13-16(11)19-22-18-13)10-14-12-6-2-3-8-15(12)21-17-14/h4-5,7H,2-3,6,8-10H2,1H3
• InChIKey: JVMZDOIFVDOJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2178056
• LogD (pH = 7.4): 2.527047
• Log P: 2.6515036
• Molar Refractivity: 83.7236 cm^3
• Polarizability: 32.074104 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -2.82
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4