2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 366799
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N(CCCOc1c(C)cccc1C)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-8-6-9-15(2)18(14)24-11-7-10-22(5)19(23)16-13-25-17(20-16)12-21(3)4/h6,8-9,13H,7,10-12H2,1-5H3
• InChIKey: WMPBXWYSYMHVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2806356
• LogD (pH = 7.4): 3.034566
• Log P: 3.0612967
• Molar Refractivity: 103.1359 cm^3
• Polarizability: 39.17235 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -4.18
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8