2-amino-4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 512762
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1c(sc2c1c(cc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2)C)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C18H20N4O3S/c1-9-3-11(6-15-16(9)21-18(19)26-15)17(23)20-14-8-24-7-12(14)5-13-4-10(2)22-25-13/h3-4,6,12,14H,5,7-8H2,1-2H3,(H2,19,21)(H,20,23)/t12-,14+/m1/s1
• InChIKey: HJIJOEBHPPZMSQ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7432559
• LogD (pH = 7.4): 1.7750434
• Log P: 1.7754654
• Molar Refractivity: 99.1062 cm^3
• Polarizability: 37.896214 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.94
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 4