7-fluoro-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 609504
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H18FN3O2/c1-12-3-2-4-15-13(11-24-20(12)15)7-8-23-21(27)17-10-19(26)25-18-9-14(22)5-6-16(17)18/h2-6,9-11,24H,7-8H2,1H3,(H,23,27)(H,25,26)
• InChIKey: LYOCVMOWKNYVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 3.2729824
• LogD (pH = 7.4): 3.2729816
• Log P: 3.2729826
• 摩尔折射率: 103.709 cm^3
• 极化性: 39.082256 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.982814
• 质子受体: 2

Provided by Chembridge

• 质子供体: 3
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2