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

• ChemBase编号: 661840
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: n1(c2c(c(c1C)CC(=O)N(C(C)C)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)c(c2c1CCCC2=O)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C22H27FN2O2/c1-14(2)24(4)21(27)12-18-15(3)25(13-16-8-10-17(23)11-9-16)19-6-5-7-20(26)22(18)19/h8-11,14H,5-7,12-13H2,1-4H3
• InChIKey: LUSRDHOBAWYPNQ-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4670556
• LogD (pH = 7.4): 3.4670556
• Log P: 3.4670556
• 摩尔折射率: 106.083 cm^3
• 极化性: 39.75709 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 3.4
• LOG S: -4.93
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4