2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 411908
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C1(C(=O)Nc2c1c(cc(c2)C)C)CC(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)Nc2c1c(C)cc(c2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c1-4-9-25(13-16-5-7-17(23)8-6-16)20(26)12-18-21-15(3)10-14(2)11-19(21)24-22(18)27/h4-8,10-11,18H,1,9,12-13H2,2-3H3,(H,24,27)
• InChIKey: IKNLYUNWGJGJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.825681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0050406
• LogD (pH = 7.4): 4.0050387
• Log P: 4.0050406
• 摩尔折射率: 106.1155 cm^3
• 极化性: 39.2645 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6