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

• ChemBase编号: 639235
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: n1(c2c(c(c1C)CC(=O)NCCNC(=O)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NCCNC(=O)C
• InChI: InChI=1S/C22H26FN3O3/c1-14-18(12-21(29)25-11-10-24-15(2)27)22-19(4-3-5-20(22)28)26(14)13-16-6-8-17(23)9-7-16/h6-9H,3-5,10-13H2,1-2H3,(H,24,27)(H,25,29)
• InChIKey: URYLJFASUVBEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidoethyl)-2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamide
• IUPAC传统名: N-(2-acetamidoethyl)-2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-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: 14.962887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4918594
• LogD (pH = 7.4): 1.4918594
• Log P: 1.4918594
• 摩尔折射率: 109.4125 cm^3
• 极化性: 41.004272 Å^3
• 极化表面积: 80.2 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.39
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7