N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 651595
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(C1CCS(=O)(=O)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(C1CCS(=O)(=O)CC1)C)c([nH]2)C
• InChI: InChI=1S/C19H26N2O3S/c1-12-9-13(2)19-17(10-12)16(14(3)20-19)11-18(22)21(4)15-5-7-25(23,24)8-6-15/h9-10,15,20H,5-8,11H2,1-4H3
• InChIKey: KCHPLBQDCPGOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.416613
• LogD (pH = 7.4): 1.4166131
• Log P: 1.4166131
• 摩尔折射率: 101.1298 cm^3
• 极化性: 40.19915 Å^3
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3