1-{4-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 824098
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: n1(c2cc(sc2)C(=O)C)c(nc2c1cccc2)CCCO
• Canonical SMILES: OCCCc1nc2c(n1c1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C16H16N2O2S/c1-11(20)15-9-12(10-21-15)18-14-6-3-2-5-13(14)17-16(18)7-4-8-19/h2-3,5-6,9-10,19H,4,7-8H2,1H3
• InChIKey: XPZCCBNLCSDTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(3-hydroxypropyl)-1,3-benzodiazol-1-yl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0705752
• LogD (pH = 7.4): 2.4353971
• Log P: 2.4431581
• Molar Refractivity: 92.8521 cm^3
• Polarizability: 33.37081 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5