N-(2-fluoroethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 694030
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: n1(c2c(c(c1C)CC(=O)NCCF)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: FCCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C19H29FN2O2/c1-12(2)11-22-13(3)14(8-17(24)21-7-6-20)18-15(22)9-19(4,5)10-16(18)23/h12H,6-11H2,1-5H3,(H,21,24)
• InChIKey: ULAMZRWWWHMREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(2-fluoroethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-(2-fluoroethyl)-2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.987861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6351807
• LogD (pH = 7.4): 2.6351807
• Log P: 2.6351807
• 摩尔折射率: 94.558 cm^3
• 极化性: 35.732094 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.36
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6