2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 331102
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N(Cc1ccncc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)Cc1c(C)[nH]c2c1cc(F)cc2)Cc1ccncc1)CO
• InChI: InChI=1S/C21H24FN3O2/c1-3-17(13-26)25(12-15-6-8-23-9-7-15)21(27)11-18-14(2)24-20-5-4-16(22)10-19(18)20/h4-10,17,24,26H,3,11-13H2,1-2H3
• InChIKey: HEWBMBZSXGHLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.069974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3386247
• LogD (pH = 7.4): 2.4466054
• Log P: 2.448225
• 摩尔折射率: 103.1246 cm^3
• 极化性: 40.348156 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.5
• LOG S: -2.73
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7