2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 849703
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)N
• InChI: InChI=1S/C15H20N4O3S/c1-3-11-13(23-15(16)18-11)14(20)17-12-7-21-6-9(12)5-10-4-8(2)19-22-10/h4,9,12H,3,5-7H2,1-2H3,(H2,16,18)(H,17,20)/t9-,12+/m1/s1
• InChIKey: XWLVHOKZNHJUQK-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7428563
• LogD (pH = 7.4): 0.7449297
• Log P: 0.74495625
• Molar Refractivity: 87.2052 cm^3
• Polarizability: 32.333508 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.15
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 5