3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]propanamide

• ChemBase ID: 361274
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1c(scc1CCC(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)N
• Canonical SMILES: O=C(N[C@H]([C@@H](c1ccccc1)O)c1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C20H21N3O2S/c21-20-22-16(13-26-20)11-12-17(24)23-18(14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-10,13,18-19,25H,11-12H2,(H2,21,22)(H,23,24)/t18-,19+/m0/s1
• InChIKey: QDRJBHAOBPLUST-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.940587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6775877
• LogD (pH = 7.4): 2.7378771
• Log P: 2.7387073
• Molar Refractivity: 102.5017 cm^3
• Polarizability: 39.448917 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.34
• LOG S: -3.88
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7