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

• ChemBase编号: 384491
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC(=O)OC)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)C
• InChI: InChI=1S/C22H25FN2O4/c1-14-16(11-20(27)24(2)13-21(28)29-3)22-18(9-6-10-19(22)26)25(14)12-15-7-4-5-8-17(15)23/h4-5,7-8H,6,9-13H2,1-3H3
• InChIKey: OBHZHCVYOTVNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-methylacetamido)acetate
• IUPAC传统名: methyl 2-(2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-methylacetamido)acetate
• 别名: methyl N-{[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.31755
• LogD (pH = 7.4): 2.31755
• Log P: 2.31755
• 摩尔折射率: 107.7693 cm^3
• 极化性: 40.577847 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.97
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 6