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

• ChemBase编号: 578910
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: n1(c2c(c(c1C)CC(=O)NCCCO)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: OCCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O3/c1-14-16(12-20(27)23-10-5-11-25)21-18(8-4-9-19(21)26)24(14)13-15-6-2-3-7-17(15)22/h2-3,6-7,25H,4-5,8-13H2,1H3,(H,23,27)
• InChIKey: MJQPJZUYKVKVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8398544
• LogD (pH = 7.4): 1.8398544
• Log P: 1.8398544
• 摩尔折射率: 103.1766 cm^3
• 极化性: 38.563427 Å^3
• 极化表面积: 71.33 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: 1.68
• LOG S: -3.35
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7