(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 534229
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(ncc(s1)CN(Cc1cc2c(non2)cc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H19N5OS/c1-20(10-12-4-5-14-15(8-12)19-22-18-14)11-13-9-17-16(23-13)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7,10-11H2,1H3
• InChIKey: IFHSVHXLAYCPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)methyl[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88573074
• LogD (pH = 7.4): 2.5622184
• Log P: 2.978462
• Molar Refractivity: 91.7255 cm^3
• Polarizability: 35.15731 Å^3
• Polar Surface Area: 58.29 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: 1.84
• LOG S: -2.17
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5