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

• ChemBase ID: 861899
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-14(25-21-12)7-13-10-24-11-15(13)20-18(23)16-8-19-17(26-16)9-22-4-2-3-5-22/h6,8,13,15H,2-5,7,9-11H2,1H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: VREDBYGVUANZCL-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.55254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57957613
• LogD (pH = 7.4): 0.42438927
• Log P: 0.47808686
• Molar Refractivity: 99.2238 cm^3
• Polarizability: 37.55672 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.48
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6