(2H-1,3-benzodioxol-4-ylmethyl)(benzyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 495190
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: c1(c2OCOc2ccc1)CN(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1cccc2c1OCO2)Cc1nccs1
• InChI: InChI=1S/C19H18N2O2S/c1-2-5-15(6-3-1)11-21(13-18-20-9-10-24-18)12-16-7-4-8-17-19(16)23-14-22-17/h1-10H,11-14H2
• InChIKey: RQIPXUIKYPKJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)(benzyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)(benzyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-4-ylmethyl)benzyl(1,3-thiazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1361046
• LogD (pH = 7.4): 3.7035885
• Log P: 3.7187815
• Molar Refractivity: 94.1282 cm^3
• Polarizability: 36.79735 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -3.5
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6