(2,1,3-benzothiadiazol-5-ylmethyl)[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase ID: 479162
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N5OS/c1-23(11-14-7-8-15-16(9-14)22-25-21-15)12-18-19-17(20-24-18)10-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
• InChIKey: MSWSKPIHVCOFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.218252
• LogD (pH = 7.4): 4.0359874
• Log P: 4.0680404
• Molar Refractivity: 98.9851 cm^3
• Polarizability: 37.891426 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -2.46
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 6