(2,1,3-benzoxadiazol-5-ylmethyl)({3-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine

• ChemBase ID: 746338
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c12c(non1)ccc(c2)CN(Cc1cc(C(N(C)C)C)ccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H24N4O/c1-14(22(2)3)17-7-5-6-15(10-17)12-23(4)13-16-8-9-18-19(11-16)21-24-20-18/h5-11,14H,12-13H2,1-4H3
• InChIKey: AAYXVXJGFZYDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({3-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({3-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){3-[1-(dimethylamino)ethyl]benzyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.635241
• LogD (pH = 7.4): 0.62477016
• Log P: 3.3471103
• Molar Refractivity: 98.2516 cm^3
• Polarizability: 38.54058 Å^3
• Polar Surface Area: 45.4 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: 3.43
• LOG S: -3.49
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6