N-[2-(dimethylsulfamoyl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 653297
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-11-13(12-6-4-5-7-14(12)17-11)10-15(19)16-8-9-22(20,21)18(2)3/h4-7,17H,8-10H2,1-3H3,(H,16,19)
• InChIKey: UZYRBWKGALOPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4479685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21881776
• LogD (pH = 7.4): 0.21881776
• Log P: 0.21881776
• 摩尔折射率: 86.3358 cm^3
• 极化性: 34.856354 Å^3
• 极化表面积: 82.27 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: 0.84
• LOG S: -2.28
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5