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

• ChemBase编号: 722155
• 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)NC1(CC1)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1(C)CC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-14-17(12-20(27)24-22(2)10-11-22)21-18(4-3-5-19(21)26)25(14)13-15-6-8-16(23)9-7-15/h6-9H,3-5,10-13H2,1-2H3,(H,24,27)
• InChIKey: SFIZYLIOPRNAJC-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-(1-methylcyclopropyl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1-methylcyclopropyl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1-methylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.003498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.216138
• LogD (pH = 7.4): 3.216138
• Log P: 3.216138
• 摩尔折射率: 103.8683 cm^3
• 极化性: 39.033714 Å^3
• 极化表面积: 51.1 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: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5