2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase编号: 657322
• 分子式: C18H19FN2OS
• 平均质量: 330.4196632
• 单一同位素质量: 330.12021246
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC(Cc1cscc1)C)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H19FN2OS/c1-11(8-13-6-7-23-10-13)20-17(22)9-15-12(2)21-18-14(15)4-3-5-16(18)19/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,22)
• InChIKey: MOSXUXUNFSVWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-methyl-2-(3-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.456826
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.678904
• LogD (pH = 7.4): 3.678904
• Log P: 3.678904
• 摩尔折射率: 91.4293 cm^3
• 极化性: 35.601963 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.32
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5