N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide

• ChemBase ID: 764941
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1c(c(sc1)CCCNCC(=O)Nc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCCCc1scnc1C
• InChI: InChI=1S/C17H23N3OS/c1-12-6-4-7-15(13(12)2)20-17(21)10-18-9-5-8-16-14(3)19-11-22-16/h4,6-7,11,18H,5,8-10H2,1-3H3,(H,20,21)
• InChIKey: ZALXRWPPPUGFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide
• Synonyms: N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.241175
• LogD (pH = 7.4): 1.8721302
• Log P: 3.126555
• Molar Refractivity: 92.8443 cm^3
• Polarizability: 34.831844 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.36
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7