(2H-1,3-benzodioxol-5-ylmethyl)(2,1,3-benzothiadiazol-4-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 535546
• Molecular Formular: C21H18N4O2S
• Molecular Mass: 390.45822
• Monoisotopic Mass: 390.11504684
• SMILES: c12c(CN(Cc3cnccc3)Cc3cc4c(OCO4)cc3)cccc2nsn1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc2c1nsn2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N4O2S/c1-4-17(21-18(5-1)23-28-24-21)13-25(12-16-3-2-8-22-10-16)11-15-6-7-19-20(9-15)27-14-26-19/h1-10H,11-14H2
• InChIKey: YEQOLYHUECWIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(2,1,3-benzothiadiazol-4-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(2,1,3-benzothiadiazol-4-ylmethyl)(pyridin-3-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)(2,1,3-benzothiadiazol-4-ylmethyl)(pyridin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7600179
• LogD (pH = 7.4): 3.456855
• Log P: 3.9127789
• Molar Refractivity: 107.9183 cm^3
• Polarizability: 42.586426 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.32
• LOG S: -2.57
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 6