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

• ChemBase ID: 338889
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1nc2c([nH]1)cccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21N3OS/c1-23-15-8-6-14(7-9-15)12-21(10-11-22)13-18-19-16-4-2-3-5-17(16)20-18/h2-9,22H,10-13H2,1H3,(H,19,20)
• InChIKey: DNSCFERWSHCZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4841318
• LogD (pH = 7.4): 2.806147
• Log P: 2.9366555
• Molar Refractivity: 96.502 cm^3
• Polarizability: 38.676052 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -3.28
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7