2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 407611
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H21N3O3S/c1-9-4-13(22-19-9)5-12-7-21-8-14(12)18-16(20)6-15-10(2)17-11(3)23-15/h4,12,14H,5-8H2,1-3H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: ZNZWDULQBUUGQF-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.29230264
• Log P: 0.29232645
• Molar Refractivity: 86.8967 cm^3
• Polarizability: 33.112404 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.638642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29044068

供应商提供(Chembridge)

• Log P: 0.09
• LOG S: -3.03
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1