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

• ChemBase编号: 816875
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H23N3O2/c1-13-7-8-19-18(10-13)20(15(3)16(4)24-19)21(25)23-11-14(2)26-17-6-5-9-22-12-17/h5-10,12,14H,11H2,1-4H3,(H,23,25)
• InChIKey: CGEJYKJBGHRCSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.12539
• LogD (pH = 7.4): 3.2052724
• Log P: 3.206382
• 摩尔折射率: 101.4424 cm^3
• 极化性: 39.979733 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: 3.54
• LOG S: -4.77
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5