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

• ChemBase编号: 707844
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: n1(c2c(c(c1C)CC(=O)NCCO)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: OCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-13-16(11-19(26)22-9-10-24)20-17(3-2-4-18(20)25)23(13)12-14-5-7-15(21)8-6-14/h5-8,24H,2-4,9-12H2,1H3,(H,22,26)
• InChIKey: DBVMJIOCVOYRIV-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-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.925317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7798946
• LogD (pH = 7.4): 1.7798946
• Log P: 1.7798946
• 摩尔折射率: 98.3112 cm^3
• 极化性: 36.727486 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: 1.91
• LOG S: -4.27
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6