2-(5-acetylthiophen-3-yl)-N-cyclopentyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 496236
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO2S2/c1-13(20)17-8-15(12-23-17)9-18(21)19(16-4-2-3-5-16)10-14-6-7-22-11-14/h6-8,11-12,16H,2-5,9-10H2,1H3
• InChIKey: YEJQZIWIKPIZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-cyclopentyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-cyclopentyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-cyclopentyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5815494
• LogD (pH = 7.4): 3.5815494
• Log P: 3.5815494
• 摩尔折射率: 94.4055 cm^3
• 极化性: 36.2006 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.28
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6