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

• ChemBase编号: 421584
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: n1(c2c(c(c1C)CC(=O)NC(C1CC1)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)NC(C1CC1)C
• InChI: InChI=1S/C23H27FN2O2/c1-14(16-10-11-16)25-22(28)12-18-15(2)26(13-17-6-3-4-7-19(17)24)20-8-5-9-21(27)23(18)20/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,25,28)
• InChIKey: HAWALNQFOPDBCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.916504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6671488
• LogD (pH = 7.4): 3.6671488
• Log P: 3.6671488
• 摩尔折射率: 108.3797 cm^3
• 极化性: 40.873474 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.43
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6