N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase ID: 691641
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c12c(non1)ccc(c2)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H17N5O/c1-19-7-6-16-15(19)10-20(12-3-4-12)9-11-2-5-13-14(8-11)18-21-17-13/h2,5-8,12H,3-4,9-10H2,1H3
• InChIKey: QVVPPYDCRXLFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5102266
• LogD (pH = 7.4): 1.5539378
• Log P: 1.6330755
• Molar Refractivity: 79.6798 cm^3
• Polarizability: 31.138203 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -1.59
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5