(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase ID: 382204
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12c(CN(CCCc3n(ccn3)C)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CCCc1nccn1C
• InChI: InChI=1S/C15H19N5O/c1-19(9-4-7-14-16-8-10-20(14)2)11-12-5-3-6-13-15(12)18-21-17-13/h3,5-6,8,10H,4,7,9,11H2,1-2H3
• InChIKey: SDTOARGPAKWPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.515769
• LogD (pH = 7.4): -0.43040794
• Log P: 1.6931849
• Molar Refractivity: 81.923 cm^3
• Polarizability: 31.793358 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -1.67
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6