(2,1,3-benzoxadiazol-5-ylmethyl)[4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]amine

• ChemBase ID: 562231
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12c(non1)ccc(c2)CNC(CCn1c(ncc1)C)C
• Canonical SMILES: CC(CCn1ccnc1C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H19N5O/c1-11(5-7-20-8-6-16-12(20)2)17-10-13-3-4-14-15(9-13)19-21-18-14/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3
• InChIKey: RJFQHBWRMHQZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)[4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)[4-(2-methylimidazol-1-yl)butan-2-yl]amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)[1-methyl-3-(2-methyl-1H-imidazol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8175106
• LogD (pH = 7.4): -1.0784173
• Log P: 1.3881438
• Molar Refractivity: 81.0482 cm^3
• Polarizability: 31.792612 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -1.57
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6