N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 733798
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C1CS(=O)(=O)CC1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O4S/c1-11-8-12(2)16-15(9-11)13(3)17(19-16)18(22)20(5-6-21)14-4-7-25(23,24)10-14/h8-9,14,19,21H,4-7,10H2,1-3H3
• InChIKey: GCXDKXMKMRCEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.920247
• LogD (pH = 7.4): 0.920247
• Log P: 0.92024714
• 摩尔折射率: 97.8607 cm^3
• 极化性: 38.783047 Å^3
• 极化表面积: 90.47 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.85
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4