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

• ChemBase ID: 638991
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c(c(sc1)CCC(=O)NCCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CCc1scnc1C
• InChI: InChI=1S/C16H20N2O2S/c1-12-15(21-11-18-12)6-7-16(19)17-9-8-13-4-3-5-14(10-13)20-2/h3-5,10-11H,6-9H2,1-2H3,(H,17,19)
• InChIKey: MVFXWGFEKPCPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.344531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2500284
• LogD (pH = 7.4): 2.2503574
• Log P: 2.2503617
• Molar Refractivity: 84.2543 cm^3
• Polarizability: 32.392097 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -2.99
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7