N-[3-(dimethylamino)-1-phenylpropyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 498354
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(C(=O)NC(CCN(C)C)c2ccccc2)ccc2c1c(F)ccc2
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C21H22FN3O/c1-25(2)14-13-18(15-7-4-3-5-8-15)24-21(26)19-12-11-16-9-6-10-17(22)20(16)23-19/h3-12,18H,13-14H2,1-2H3,(H,24,26)
• InChIKey: MDSQIVVPLPZANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-8-fluoroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.095011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35586873
• LogD (pH = 7.4): 1.9083003
• Log P: 3.5966136
• 摩尔折射率: 100.9661 cm^3
• 极化性: 39.771717 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6