8-fluoro-N-methyl-N-[1-(pyridin-3-yl)propyl]quinoline-2-carboxamide

• ChemBase编号: 770406
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1c(C(=O)N(C(c2cnccc2)CC)C)ccc2c1c(F)ccc2
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(n1)c(F)ccc2)C)c1cccnc1
• InChI: InChI=1S/C19H18FN3O/c1-3-17(14-7-5-11-21-12-14)23(2)19(24)16-10-9-13-6-4-8-15(20)18(13)22-16/h4-12,17H,3H2,1-2H3
• InChIKey: RWSTWTUYSNWMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[1-(pyridin-3-yl)propyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[1-(pyridin-3-yl)propyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-(1-pyridin-3-ylpropyl)quinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3347383
• LogD (pH = 7.4): 3.40239
• Log P: 3.4033432
• 摩尔折射率: 90.094 cm^3
• 极化性: 35.492954 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4