N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 789278
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: c12c(n(c(c1CC(=O)NC1CS(=O)(=O)C=C1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H28N2O4S/c1-5-7-22-13(2)15(19-16(22)10-20(3,4)11-17(19)23)9-18(24)21-14-6-8-27(25,26)12-14/h6,8,14H,5,7,9-12H2,1-4H3,(H,21,24)
• InChIKey: IKHAHKRIEALUOO-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-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.6949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1654665
• LogD (pH = 7.4): 1.1654663
• Log P: 1.1654665
• 摩尔折射率: 105.9473 cm^3
• 极化性: 41.10619 Å^3
• 极化表面积: 85.24 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: 1.65
• LOG S: -3.47
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5