[(5-chlorofuran-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase ID: 835263
• Molecular Formular: C12H15ClN2OS
• Molecular Mass: 270.7783
• Monoisotopic Mass: 270.05936179
• SMILES: n1c(c(sc1)CCN(Cc1oc(cc1)Cl)C)C
• Canonical SMILES: CN(Cc1ccc(o1)Cl)CCc1scnc1C
• InChI: InChI=1S/C12H15ClN2OS/c1-9-11(17-8-14-9)5-6-15(2)7-10-3-4-12(13)16-10/h3-4,8H,5-7H2,1-2H3
• InChIKey: LBJKMQQJNDNTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorofuran-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC Traditional name: [(5-chlorofuran-2-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• Synonyms: N-[(5-chloro-2-furyl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4905215
• LogD (pH = 7.4): 1.2809746
• Log P: 2.2296813
• Molar Refractivity: 70.8595 cm^3
• Polarizability: 27.11702 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.45
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5