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

• ChemBase ID: 659377
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N2O3S/c1-3-13-4-5-15(22-13)16(19)17-14-9-20-8-11(14)7-12-6-10(2)18-21-12/h4-6,11,14H,3,7-9H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: ZMINGYKNDZESTE-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2697995
• LogD (pH = 7.4): 2.2698047
• Log P: 2.2698047
• Molar Refractivity: 85.2908 cm^3
• Polarizability: 32.00887 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.16
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5