{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}(2H-1,3-benzodioxol-4-ylmethyl)amine

• ChemBase ID: 503964
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1(c2c(CNCc3c4OCOc4ccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: c1cnc(c(c1)CNCc1cccc2c1OCO2)n1cnc2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-2-8-18-17(7-1)24-13-25(18)21-16(6-4-10-23-21)12-22-11-15-5-3-9-19-20(15)27-14-26-19/h1-10,13,22H,11-12,14H2
• InChIKey: RIUAXYHVBQRWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}(2H-1,3-benzodioxol-4-ylmethyl)amine
• IUPAC Traditional name: {[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}(2H-1,3-benzodioxol-4-ylmethyl)amine
• Synonyms: 1-[2-(1H-benzimidazol-1-yl)-3-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7305026
• LogD (pH = 7.4): 2.5908291
• Log P: 3.423979
• Molar Refractivity: 111.7462 cm^3
• Polarizability: 40.62737 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -3.37
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5