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

• ChemBase编号: 685205
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: n1(c2c(c(c1C)CC(=O)N)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O2/c1-11-14(9-17(20)23)18-15(3-2-4-16(18)22)21(11)10-12-5-7-13(19)8-6-12/h5-8H,2-4,9-10H2,1H3,(H2,20,23)
• InChIKey: HJLUDJVEKLTSDR-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}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.590577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2463205
• LogD (pH = 7.4): 2.2463205
• Log P: 2.2463205
• 摩尔折射率: 87.1222 cm^3
• 极化性: 32.408997 Å^3
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.08
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 4