2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 760476
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-13-10-15-4-2-3-5-16(15)19(13)8-7-18-17(20)11-14-6-9-23(21,22)12-14/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,18,20)
• InChIKey: YOAHJFFGKAQEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.77683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7264208
• LogD (pH = 7.4): 0.7264209
• Log P: 0.7264209
• 摩尔折射率: 90.6073 cm^3
• 极化性: 36.431934 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.99
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5