3-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 454335
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: n1c(scc1CCC(=O)N(Cc1ccccc1)CCO)N
• Canonical SMILES: OCCN(C(=O)CCc1csc(n1)N)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c16-15-17-13(11-21-15)6-7-14(20)18(8-9-19)10-12-4-2-1-3-5-12/h1-5,11,19H,6-10H2,(H2,16,17)
• InChIKey: DLUFITVEDJBADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0572568
• LogD (pH = 7.4): 1.117547
• Log P: 1.1183761
• Molar Refractivity: 83.4454 cm^3
• Polarizability: 31.722403 Å^3
• Polar Surface Area: 79.45 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: 1.24
• LOG S: -2.49
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 7