N-[4-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 624052
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: n1c(csc1CNC(=O)COc1ccc(NC(=O)CC)cc1)C(C)(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-5-16(23)21-13-6-8-14(9-7-13)25-11-17(24)20-10-18-22-15(12-26-18)19(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: BZQQLXKNFXSWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.035787
• LogD (pH = 7.4): 3.0358722
• Log P: 3.0358765
• Molar Refractivity: 102.2565 cm^3
• Polarizability: 39.135853 Å^3
• Polar Surface Area: 80.32 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: 2.58
• LOG S: -4.14
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8