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

• ChemBase编号: 514637
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCc1ncccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1ccccn1
• InChI: InChI=1S/C18H18FN3O/c1-12-15(14-6-4-7-16(19)18(14)22-12)11-17(23)21-10-8-13-5-2-3-9-20-13/h2-7,9,22H,8,10-11H2,1H3,(H,21,23)
• InChIKey: GMVBYNAOKGUBNA-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-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.435432
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2500408
• LogD (pH = 7.4): 2.2934532
• Log P: 2.294038
• 摩尔折射率: 87.17 cm^3
• 极化性: 34.213097 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.59
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5