2-(1,1-dioxo-1λ6-thian-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

• ChemBase编号: 525564
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)CCC(CC(=O)NCc2cc3c(c([nH]c3cc2)CC)C)CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H26N2O3S/c1-3-17-13(2)16-10-15(4-5-18(16)21-17)12-20-19(22)11-14-6-8-25(23,24)9-7-14/h4-5,10,14,21H,3,6-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: SFYPSPMMJUXPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• 别名: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.551922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7405924
• LogD (pH = 7.4): 1.7405925
• Log P: 1.7405925
• 摩尔折射率: 100.4569 cm^3
• 极化性: 40.27492 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: 1.55
• LOG S: -3.17
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5