N-[2-(dimethylamino)-1-phenylethyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 729850
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(C(=O)N(C(CN(C)C)c2ccccc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(CC(N(C(=O)c1ccc2c(n1)c(F)ccc2)C)c1ccccc1)C
• InChI: InChI=1S/C21H22FN3O/c1-24(2)14-19(15-8-5-4-6-9-15)25(3)21(26)18-13-12-16-10-7-11-17(22)20(16)23-18/h4-13,19H,14H2,1-3H3
• InChIKey: BUURHGYTPXJBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-8-fluoro-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1875821
• LogD (pH = 7.4): 2.960228
• Log P: 3.76033
• 摩尔折射率: 100.9974 cm^3
• 极化性: 39.771397 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5