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

• ChemBase编号: 649364
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCOC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NC1COCC1
• InChI: InChI=1S/C22H25FN2O3/c1-14-18(11-21(27)24-17-9-10-28-13-17)22-19(3-2-4-20(22)26)25(14)12-15-5-7-16(23)8-6-15/h5-8,17H,2-4,9-13H2,1H3,(H,24,27)
• InChIKey: CNJASXLYNNSOES-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-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(oxolan-3-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(tetrahydrofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.929708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.371223
• LogD (pH = 7.4): 2.371223
• Log P: 2.371223
• 摩尔折射率: 105.629 cm^3
• 极化性: 39.748028 Å^3
• 极化表面积: 60.33 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.47
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5