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

• ChemBase编号: 375072
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1c(C)cc2c1cccc2)F
• InChI: InChI=1S/C21H20FN3O2/c1-13-10-14-4-2-3-5-19(14)25(13)9-8-23-21(27)17-12-20(26)24-18-7-6-15(22)11-16(17)18/h2-7,10-11,17H,8-9,12H2,1H3,(H,23,27)(H,24,26)
• InChIKey: HNGYGUDNXXESJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[2-(2-methylindol-1-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.888127
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.622519
• LogD (pH = 7.4): 2.6225188
• Log P: 2.622519
• 摩尔折射率: 102.583 cm^3
• 极化性: 39.254837 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4