6-fluoro-2-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 343652
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)F
• InChI: InChI=1S/C22H22FN3O2/c1-11-6-14(21-16(7-11)12(2)13(3)25-21)10-24-22(28)18-9-20(27)26-19-5-4-15(23)8-17(18)19/h4-8,18,25H,9-10H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: KTVIURCVZXXXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.882423
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.348438
• LogD (pH = 7.4): 3.3484378
• Log P: 3.348438
• 摩尔折射率: 108.2923 cm^3
• 极化性: 40.937435 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: 3.15
• LOG S: -4.66
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3