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

• ChemBase编号: 851998
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1C(=O)CCC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCCC1=O)F
• InChI: InChI=1S/C18H22FN3O2/c1-3-15-11(2)14-8-13(19)7-12(18(14)21-15)9-20-16(23)10-22-6-4-5-17(22)24/h7-8,21H,3-6,9-10H2,1-2H3,(H,20,23)
• InChIKey: OXQLDNMZKMRRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809145
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7402257
• LogD (pH = 7.4): 1.7402257
• Log P: 1.7402257
• 摩尔折射率: 90.5885 cm^3
• 极化性: 35.13083 Å^3
• 极化表面积: 65.2 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: 1.88
• LOG S: -3.22
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5