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

• ChemBase ID: 680054
• Molecular Formular: C17H14ClN5OS
• Molecular Mass: 371.84396
• Monoisotopic Mass: 371.06075877
• SMILES: n1c(noc1CN(Cc1cc2c(nsn2)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H14ClN5OS/c1-23(9-11-5-6-14-15(7-11)22-25-21-14)10-16-19-17(20-24-16)12-3-2-4-13(18)8-12/h2-8H,9-10H2,1H3
• InChIKey: HREGZGIQYSGAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3588173
• LogD (pH = 7.4): 4.5739665
• Log P: 4.6694508
• Molar Refractivity: 109.8547 cm^3
• Polarizability: 38.68744 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.75
• LOG S: -3.02
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5