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

• ChemBase编号: 507350
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(scc(c1)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H20N2O4S/c1-10-3-14(23-19-10)6-13-7-22-8-15(13)18-17(21)5-12-4-16(11(2)20)24-9-12/h3-4,9,13,15H,5-8H2,1-2H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: CZBVFGOVGNVXFE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.353735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7171829
• LogD (pH = 7.4): 0.7171881
• Log P: 0.71718824
• 摩尔折射率: 90.1647 cm^3
• 极化性: 34.225445 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.86
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6