2-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase ID: 700353
• Molecular Formular: C19H19ClN2O4S
• Molecular Mass: 406.88316
• Monoisotopic Mass: 406.07540578
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1cccs1
• InChI: InChI=1S/C19H19ClN2O4S/c1-12-16(10-22(4-5-23)9-13-3-2-6-27-13)21-19(26-12)14-7-17-18(8-15(14)20)25-11-24-17/h2-3,6-8,23H,4-5,9-11H2,1H3
• InChIKey: HUTOKQBSRQTRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• Synonyms: 2-[{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6915962
• LogD (pH = 7.4): 3.146236
• Log P: 3.336868
• Molar Refractivity: 113.4057 cm^3
• Polarizability: 40.508854 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -2.36
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 7