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

• ChemBase编号: 670540
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CO)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: OCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O3/c1-13(12-25)23-20(27)10-17-14(2)24(11-15-6-8-16(22)9-7-15)18-4-3-5-19(26)21(17)18/h6-9,13,25H,3-5,10-12H2,1-2H3,(H,23,27)
• InChIKey: QXGRGGVIKVLMRK-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-hydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1-hydroxypropan-2-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-hydroxy-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.738936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1964695
• LogD (pH = 7.4): 2.1964695
• Log P: 2.1964695
• 摩尔折射率: 102.73 cm^3
• 极化性: 38.561726 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6