N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 410660
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c2c(OCCNC(=O)C(N3CCCC3)c3cnccc3)cccc2ccc1C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C23H26N4O2/c1-17-9-10-18-6-4-8-20(21(18)26-17)29-15-12-25-23(28)22(27-13-2-3-14-27)19-7-5-11-24-16-19/h4-11,16,22H,2-3,12-15H2,1H3,(H,25,28)
• InChIKey: OMFNUHBJSXLMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.073957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4654706
• LogD (pH = 7.4): 1.9413693
• Log P: 2.1425152
• 摩尔折射率: 111.5986 cm^3
• 极化性: 44.83267 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7