2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 756562
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)[nH]c2c1cccc2F)Cc1cccnc1
• InChI: InChI=1S/C20H22FN3O2/c1-14-17(16-6-3-7-18(21)20(16)23-14)11-19(25)24(9-10-26-2)13-15-5-4-8-22-12-15/h3-8,12,23H,9-11,13H2,1-2H3
• InChIKey: RSOUVLKTXJXSGG-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-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.079981
• LogD (pH = 7.4): 2.1512444
• Log P: 2.152254
• 摩尔折射率: 98.933 cm^3
• 极化性: 38.586163 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7