{2-[(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine

• ChemBase ID: 551865
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c12c(non1)ccc(c2)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H22N4OS/c1-13-6-9-23-17(13)12-21(8-7-20(2)3)11-14-4-5-15-16(10-14)19-22-18-15/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: HKXKXOJGRBZTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N',N'-dimethyl-N-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0035190645
• LogD (pH = 7.4): 1.5989268
• Log P: 3.4340856
• Molar Refractivity: 95.2403 cm^3
• Polarizability: 37.07168 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -3.9
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7