2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 687513
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c3[nH]c(c(c3cc(c2)F)C)CC)CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CC1CCS(=O)(=O)C1)F
• InChI: InChI=1S/C18H23FN2O3S/c1-3-16-11(2)15-8-14(19)7-13(18(15)21-16)9-20-17(22)6-12-4-5-25(23,24)10-12/h7-8,12,21H,3-6,9-10H2,1-2H3,(H,20,22)
• InChIKey: QAXFTIRBCKREGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.79724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5166794
• LogD (pH = 7.4): 1.5166795
• Log P: 1.5166795
• 摩尔折射率: 95.9953 cm^3
• 极化性: 38.109722 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.97
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5