N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 561037
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C22H22FN3O/c1-12-6-13(2)22-19(7-12)18(14(3)25-22)10-21(27)24-11-17-9-15-8-16(23)4-5-20(15)26-17/h4-9,25-26H,10-11H2,1-3H3,(H,24,27)
• InChIKey: DHGMVFJKKFECBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.071154
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 4.238832
• LogD (pH = 7.4): 4.238832
• Log P: 4.238832
• 摩尔折射率: 106.1961 cm^3
• 极化性: 42.02266 Å^3
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 3
• Log P: 3.73
• LOG S: -6.14
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 4