7-fluoro-N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 831647
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C17H20FN3O/c1-11-8-15(14-5-4-12(18)9-16(14)19-11)17(22)21(3)13-6-7-20(2)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3
• InChIKey: UXTSDSULIFVWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-(1-methylpyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-(1-methyl-3-pyrrolidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0505103
• LogD (pH = 7.4): 0.7220406
• Log P: 1.6698114
• 摩尔折射率: 84.2447 cm^3
• 极化性: 33.03593 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2