2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide

• ChemBase编号: 728131
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1C(=O)NCCCC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1CCCCNC1=O
• InChI: InChI=1S/C17H20FN3O2/c1-10-12(11-5-4-6-13(18)16(11)20-10)9-15(22)21-14-7-2-3-8-19-17(14)23/h4-6,14,20H,2-3,7-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: PEKNGFLKKHTKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-oxoazepan-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.201517
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.4257919
• LogD (pH = 7.4): 1.4257859
• Log P: 1.425792
• 摩尔折射率: 85.2279 cm^3
• 极化性: 33.3772 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.12
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3