2-(5-acetylthiophen-3-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide

• ChemBase编号: 410427
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(scc(c1)CC(=O)NCCN1CC(c2c(C)cccc2)CC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O2S/c1-15-5-3-4-6-19(15)18-7-9-23(13-18)10-8-22-21(25)12-17-11-20(16(2)24)26-14-17/h3-6,11,14,18H,7-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: WBJLKZHEXCMLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.821963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57671916
• LogD (pH = 7.4): 2.3245609
• Log P: 2.9348967
• 摩尔折射率: 106.5451 cm^3
• 极化性: 40.745827 Å^3
• 极化表面积: 49.41 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: 1.99
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7