2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 327870
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-17-13(3)16-8-12(2)7-15(19(16)21-17)10-20-18(22)9-14-5-6-25(23,24)11-14/h5-8,14,21H,4,9-11H2,1-3H3,(H,20,22)
• InChIKey: SKOSHZRMSKYDSD-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-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.764869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9748622
• LogD (pH = 7.4): 1.9748622
• Log P: 1.9748622
• 摩尔折射率: 100.8406 cm^3
• 极化性: 39.95641 Å^3
• 极化表面积: 79.03 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5