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

• ChemBase编号: 715946
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H20FN3O2/c22-15-6-7-16-17(13-20(26)24-18(16)12-15)21(27)23-9-3-10-25-11-8-14-4-1-2-5-19(14)25/h1-2,4-7,12-13H,3,8-11H2,(H,23,27)(H,24,26)
• InChIKey: PDHHDOAXYOBMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.982572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5995848
• LogD (pH = 7.4): 2.6565006
• Log P: 2.6572778
• 摩尔折射率: 104.9063 cm^3
• 极化性: 37.995464 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5