2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 413347
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCSc1ncccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCSc1ccccn1
• InChI: InChI=1S/C18H18FN3OS/c1-12-14(13-5-4-6-15(19)18(13)22-12)11-16(23)20-9-10-24-17-7-2-3-8-21-17/h2-8,22H,9-11H2,1H3,(H,20,23)
• InChIKey: JKKJPIHUZFBLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0122194
• LogD (pH = 7.4): 3.0157454
• Log P: 3.0157905
• 摩尔折射率: 95.7448 cm^3
• 极化性: 37.27432 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6