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

• ChemBase编号: 824553
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1sccc1
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c1-3-4-10-22-14(2)16(20-17(22)8-5-9-18(20)23)12-19(24)21-13-15-7-6-11-25-15/h6-7,11H,3-5,8-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: PLCHROUKZVDXFP-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.369731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.564075
• LogD (pH = 7.4): 3.564075
• Log P: 3.564075
• 摩尔折射率: 102.566 cm^3
• 极化性: 38.753956 Å^3
• 极化表面积: 51.1 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: 3.48
• LOG S: -4.79
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7