2-(5-acetylthiophen-3-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]acetamide

• ChemBase编号: 512641
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c1(scc(c1)CC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H23NO3S/c1-14(22)19-10-16(13-25-19)11-20(23)21-17-8-5-9-18(17)24-12-15-6-3-2-4-7-15/h2-4,6-7,10,13,17-18H,5,8-9,11-12H2,1H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: WBADULLQWARCFO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.710572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1456542
• LogD (pH = 7.4): 3.1456542
• Log P: 3.1456544
• 摩尔折射率: 98.5157 cm^3
• 极化性: 38.22737 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7