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

• ChemBase编号: 688189
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H26N2O4S/c1-3-4-9-21-13(2)15(19-16(21)6-5-7-17(19)22)11-18(23)20-14-8-10-26(24,25)12-14/h8,10,14H,3-7,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: OTDQVAQDTHFQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.644604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0229689
• LogD (pH = 7.4): 1.0229688
• Log P: 1.022969
• 摩尔折射率: 101.5246 cm^3
• 极化性: 39.27127 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6