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

• ChemBase编号: 537482
• 分子式: C17H21FN2O4S
• 平均质量: 368.4230432
• 单一同位素质量: 368.12060638
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(C1CS(=O)(=O)CC1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)c2c(n1C)ccc(c2)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21FN2O4S/c1-11-14-9-12(18)3-4-15(14)19(2)16(11)17(22)20(6-7-21)13-5-8-25(23,24)10-13/h3-4,9,13,21H,5-8,10H2,1-2H3
• InChIKey: RNJSQWYCOINFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25978225
• LogD (pH = 7.4): 0.25978234
• Log P: 0.25978234
• 摩尔折射率: 92.8914 cm^3
• 极化性: 36.72976 Å^3
• 极化表面积: 79.61 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: 1
• Log P: -0.76
• LOG S: -2.55
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4