2-[(2H-1,3-benzodioxol-4-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol

• ChemBase ID: 854363
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1(c2OCOc2ccc1)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1cccc2c1OCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21NO3S/c1-23-16-7-5-14(6-8-16)11-19(9-10-20)12-15-3-2-4-17-18(15)22-13-21-17/h2-8,20H,9-13H2,1H3
• InChIKey: KGCMESMCPWFMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-4-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-4-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethanol
• Synonyms: 2-{(1,3-benzodioxol-4-ylmethyl)[4-(methylthio)benzyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2396549
• LogD (pH = 7.4): 2.8638756
• Log P: 3.2004642
• Molar Refractivity: 94.0314 cm^3
• Polarizability: 36.77467 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.43
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7