2-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 771288
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: n1c(sc2c1cc(C(=O)N[C@@H]1[C@H](COC1)OCC)cc2)N
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C14H17N3O3S/c1-2-20-11-7-19-6-10(11)16-13(18)8-3-4-12-9(5-8)17-14(15)21-12/h3-5,10-11H,2,6-7H2,1H3,(H2,15,17)(H,16,18)/t10-,11-/m0/s1
• InChIKey: UMCDNNDQPIVLFU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-amino-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.649797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.248117
• LogD (pH = 7.4): 1.253904
• Log P: 1.2539783
• Molar Refractivity: 79.4845 cm^3
• Polarizability: 31.32219 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.86
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4