[(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 840394
• Molecular Formular: C17H21ClFN3OS
• Molecular Mass: 369.8845432
• Monoisotopic Mass: 369.10778921
• SMILES: c1(ncc(s1)CN(Cc1c(Cl)cccc1F)CC)N1CCOCC1
• Canonical SMILES: CCN(Cc1c(F)cccc1Cl)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H21ClFN3OS/c1-2-21(12-14-15(18)4-3-5-16(14)19)11-13-10-20-17(24-13)22-6-8-23-9-7-22/h3-5,10H,2,6-9,11-12H2,1H3
• InChIKey: CNCYNHIJMAETLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: (2-chloro-6-fluorobenzyl)ethyl[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1970015
• LogD (pH = 7.4): 4.0702257
• Log P: 4.107696
• Molar Refractivity: 96.952 cm^3
• Polarizability: 36.642406 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -2.71
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6