N-butyl-7-fluoro-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 480658
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(C(=O)N(Cc2ncccc2)CCCC)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1ccccn1
• InChI: InChI=1S/C21H22FN3O/c1-3-4-11-25(14-17-7-5-6-10-23-17)21(26)19-12-15(2)24-20-13-16(22)8-9-18(19)20/h5-10,12-13H,3-4,11,14H2,1-2H3
• InChIKey: QEEBKMUYLVHRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-7-fluoro-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-butyl-7-fluoro-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-butyl-7-fluoro-2-methyl-N-(2-pyridinylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5963433
• LogD (pH = 7.4): 3.614895
• Log P: 3.6151366
• 摩尔折射率: 99.4661 cm^3
• 极化性: 39.09243 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.05
• LOG S: -3.07
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6