4-[({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 625640
• Molecular Formular: C15H20ClN3OS
• Molecular Mass: 325.8568
• Monoisotopic Mass: 325.10156096
• SMILES: n1c(scc1CNCc1cc(c(OC(CC)C)cc1)Cl)N
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCc1csc(n1)N)C
• InChI: InChI=1S/C15H20ClN3OS/c1-3-10(2)20-14-5-4-11(6-13(14)16)7-18-8-12-9-21-15(17)19-12/h4-6,9-10,18H,3,7-8H2,1-2H3,(H2,17,19)
• InChIKey: DLXRXKFCIFRMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[({[3-chloro-4-(sec-butoxy)phenyl]methyl}amino)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-{[(4-sec-butoxy-3-chlorobenzyl)amino]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.674494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6748221
• LogD (pH = 7.4): 3.2749734
• Log P: 3.5939353
• Molar Refractivity: 87.7379 cm^3
• Polarizability: 33.972164 Å^3
• Polar Surface Area: 60.17 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: 2.66
• LOG S: -2.84
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 7