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

• ChemBase编号: 783326
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: n1(c2c(c(c1C)CC(=O)NCCNC)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CNCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-14-17(12-20(27)24-11-10-23-2)21-18(4-3-5-19(21)26)25(14)13-15-6-8-16(22)9-7-15/h6-9,23H,3-5,10-13H2,1-2H3,(H,24,27)
• InChIKey: PXJMCAFTUBDAOQ-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-(methylamino)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-[2-(methylamino)ethyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[2-(methylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.211282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0634077
• LogD (pH = 7.4): 0.051803485
• Log P: 2.1055932
• 摩尔折射率: 104.7433 cm^3
• 极化性: 39.447613 Å^3
• 极化表面积: 63.13 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 7