N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 644427
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)CC(CNC(=O)Cc2c3c([nH]c2C)c(cc(c3)C)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O3S/c1-11-6-12(2)18-16(7-11)15(13(3)20-18)8-17(21)19-9-14-4-5-24(22,23)10-14/h6-7,14,20H,4-5,8-10H2,1-3H3,(H,19,21)
• InChIKey: HCEKATGSZIDWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.607856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2505258
• LogD (pH = 7.4): 1.2505258
• Log P: 1.2505258
• 摩尔折射率: 96.3513 cm^3
• 极化性: 38.357445 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4