2-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 850412
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: N(Cc1c(C(=O)O)cccc1)(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C(=O)O)Cc1ccsc1)CO
• InChI: InChI=1S/C17H21NO3S/c1-2-15(11-19)18(9-13-7-8-22-12-13)10-14-5-3-4-6-16(14)17(20)21/h3-8,12,15,19H,2,9-11H2,1H3,(H,20,21)
• InChIKey: BHFRGRAWWBZUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• Synonyms: 2-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3156407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5948996
• LogD (pH = 7.4): 0.58433694
• Log P: 0.5961437
• Molar Refractivity: 88.8104 cm^3
• Polarizability: 34.08937 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.18
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8