N-(1,1-dioxo-1λ6-thian-4-yl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 642920
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C1CCS(=O)(=O)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H24N2O3S/c1-11-9-12(2)16-15(10-11)13(3)17(19-16)18(21)20(4)14-5-7-24(22,23)8-6-14/h9-10,14,19H,5-8H2,1-4H3
• InChIKey: FDCMBKDAHNFSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6703087
• LogD (pH = 7.4): 1.6703088
• Log P: 1.6703088
• 摩尔折射率: 96.8474 cm^3
• 极化性: 38.153023 Å^3
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 2