N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 336568
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H18FN3O/c21-16-6-3-5-15-8-9-17(23-19(15)16)20(25)22-11-13-24-12-10-14-4-1-2-7-18(14)24/h1-9H,10-13H2,(H,22,25)
• InChIKey: LEFUFHBMWMZROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0091915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6761024
• LogD (pH = 7.4): 3.6833293
• Log P: 3.6834223
• 摩尔折射率: 95.626 cm^3
• 极化性: 36.728893 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.2
• LOG S: -4.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4