2-acetamido-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-hydroxypropanamide

• ChemBase编号: 691377
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(NC(=O)C)CO)cc2)c1c(F)cccc1
• Canonical SMILES: OCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)NC(=O)C
• InChI: InChI=1S/C21H22FN3O3/c1-12-16-9-14(10-23-21(28)19(11-26)24-13(2)27)7-8-18(16)25-20(12)15-5-3-4-6-17(15)22/h3-9,19,25-26H,10-11H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: UJAQPHILVFYCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-hydroxypropanamide
• IUPAC传统名: 2-acetamido-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-hydroxypropanamide
• 别名: 2-(acetylamino)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 12.57178
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.6565436
• LogD (pH = 7.4): 1.6565411
• Log P: 1.6565437
• 摩尔折射率: 104.1741 cm^3
• 极化性: 41.96263 Å^3
• 极化表面积: 94.22 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: 3
• 质子供体: 4
• Log P: 2.65
• LOG S: -4.26
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6