2,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]quinoline-4-carboxamide

• ChemBase编号: 334507
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H21N3O2/c1-13-6-7-19-17(9-13)18(10-14(2)23-19)20(24)22-11-15(3)25-16-5-4-8-21-12-16/h4-10,12,15H,11H2,1-3H3,(H,22,24)
• InChIKey: HMLVSVRMWAMRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(pyridin-3-yloxy)propyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(3-pyridinyloxy)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.188848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6195242
• LogD (pH = 7.4): 2.6919482
• Log P: 2.6929605
• 摩尔折射率: 96.4012 cm^3
• 极化性: 38.21444 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5