N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-methoxy-3,5-dimethylbenzamide

• ChemBase ID: 863711
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c(scc1CC)CNC(=O)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H20N2O2S/c1-5-13-9-21-14(18-13)8-17-16(19)12-6-10(2)15(20-4)11(3)7-12/h6-7,9H,5,8H2,1-4H3,(H,17,19)
• InChIKey: ITNBQYGQIUXDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-methoxy-3,5-dimethylbenzamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-methoxy-3,5-dimethylbenzamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-methoxy-3,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2049468
• LogD (pH = 7.4): 3.2050705
• Log P: 3.2050722
• Molar Refractivity: 84.9451 cm^3
• Polarizability: 32.029537 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -4.8
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5