N-[3-(dimethylamino)-2,2-dimethylpropyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 512038
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c12c(c(C(=O)NCC(CN(C)C)(C)C)cc(n1)C)ccc(c2)F
• Canonical SMILES: CN(CC(CNC(=O)c1cc(C)nc2c1ccc(c2)F)(C)C)C
• InChI: InChI=1S/C18H24FN3O/c1-12-8-15(14-7-6-13(19)9-16(14)21-12)17(23)20-10-18(2,3)11-22(4)5/h6-9H,10-11H2,1-5H3,(H,20,23)
• InChIKey: BGSCTNGQOSIWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.040988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8026566
• LogD (pH = 7.4): 0.6161652
• Log P: 2.5295684
• 摩尔折射率: 90.4061 cm^3
• 极化性: 35.607952 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5