N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 488962
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c([nH]c2c1c(ccc2C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O3S/c1-10-4-5-11(2)17-16(10)14(12(3)18-17)8-15(20)19-13-6-7-23(21,22)9-13/h4-7,13,18H,8-9H2,1-3H3,(H,19,20)
• InChIKey: YNOGIDFZQCYPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.859401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.449142
• LogD (pH = 7.4): 1.4491419
• Log P: 1.449142
• 摩尔折射率: 90.8642 cm^3
• 极化性: 36.274765 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.5
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3