2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 567677
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=C)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CC(=C)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-14(2)12-24-21(27)11-18-15(3)25(13-16-7-9-17(23)10-8-16)19-5-4-6-20(26)22(18)19/h7-10H,1,4-6,11-13H2,2-3H3,(H,24,27)
• InChIKey: WBTXPHYILCNZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.117379
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4446077
• LogD (pH = 7.4): 3.4446077
• Log P: 3.4446077
• 摩尔折射率: 105.4636 cm^3
• 极化性: 39.513577 Å^3
• 极化表面积: 51.1 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: 1
• Log P: 3.46
• LOG S: -5.71
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6