N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

• ChemBase ID: 734740
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: n1c(scc1CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)N
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O3S/c1-3-23-15-6-4-12(8-11(15)2)14(21)5-7-16(22)19-9-13-10-24-17(18)20-13/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,18,20)(H,19,22)
• InChIKey: UGCFBUQZBMWZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.773959
• LogD (pH = 7.4): 1.8047022
• Log P: 1.8051095
• Molar Refractivity: 93.7985 cm^3
• Polarizability: 35.460136 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.48
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 8