2-(5-acetylthiophen-3-yl)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]acetamide

• ChemBase编号: 739688
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(scc(c1)CC(=O)NCCCN1c2c(CC1)cccc2)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-11-15(13-24-18)12-19(23)20-8-4-9-21-10-7-16-5-2-3-6-17(16)21/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,20,23)
• InChIKey: DCTDXYJHTLVSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.813122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.450175
• LogD (pH = 7.4): 2.5070932
• Log P: 2.5078695
• 摩尔折射率: 98.0698 cm^3
• 极化性: 36.75755 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: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7