N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 767124
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)CCC(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C19H26N2O3S/c1-4-17-13(3)16-10-12(2)9-15(18(16)21-17)11-20-19(22)14-5-7-25(23,24)8-6-14/h9-10,14,21H,4-8,11H2,1-3H3,(H,20,22)
• InChIKey: XJLIVVJTLKHUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.515373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0654123
• LogD (pH = 7.4): 2.0654123
• Log P: 2.0654123
• 摩尔折射率: 100.923 cm^3
• 极化性: 40.197296 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: 1.8
• LOG S: -3.38
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4