N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 784944
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: C1(=O)Nc2c(C1CC(=O)N(CCOc1c(F)cccc1)CC)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)CC1C(=O)Nc2c1ccc(c2)OC)CCOc1ccccc1F
• InChI: InChI=1S/C21H23FN2O4/c1-3-24(10-11-28-19-7-5-4-6-17(19)22)20(25)13-16-15-9-8-14(27-2)12-18(15)23-21(16)26/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: HNLHQPYVPPZMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.613525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3656611
• LogD (pH = 7.4): 2.3656585
• Log P: 2.3656611
• 摩尔折射率: 104.0218 cm^3
• 极化性: 39.223557 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8