N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 732168
• Molecular Formular: C18H22FN3O2S
• Molecular Mass: 363.4495832
• Monoisotopic Mass: 363.14167618
• SMILES: n1c(c(sc1C)CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C18H22FN3O2S/c1-4-14-16(25-12(3)21-14)10-20-17(23)7-8-18(24)22-15-9-11(2)5-6-13(15)19/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: XTFCHCOVYQBWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.161377 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.957738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.577985
• LogD (pH = 7.4): 2.579323
• Log P: 2.5793517
• Molar Refractivity: 97.055 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.0