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

• ChemBase ID: 423570
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: n1c(scc1CNC(=O)C(Oc1c(ccc(c1)C)C)C)N
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1csc(n1)N
• InChI: InChI=1S/C15H19N3O2S/c1-9-4-5-10(2)13(6-9)20-11(3)14(19)17-7-12-8-21-15(16)18-12/h4-6,8,11H,7H2,1-3H3,(H2,16,18)(H,17,19)
• InChIKey: GVOAEZNKFHMTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.594812
• LogD (pH = 7.4): 2.625552
• Log P: 2.62596
• Molar Refractivity: 83.3735 cm^3
• Polarizability: 31.629942 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.22
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5