N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 414600
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(nccc1)c1cc(C(=O)NCCOc2c3nc(ccc3ccc2)C)ccc1
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cccc(c1)n1cccn1)ccc2
• InChI: InChI=1S/C22H20N4O2/c1-16-9-10-17-5-3-8-20(21(17)25-16)28-14-12-23-22(27)18-6-2-7-19(15-18)26-13-4-11-24-26/h2-11,13,15H,12,14H2,1H3,(H,23,27)
• InChIKey: ZHLMDNPJRJIWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.142411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.062496
• LogD (pH = 7.4): 3.066405
• Log P: 3.0664551
• 摩尔折射率: 107.4598 cm^3
• 极化性: 42.59618 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.34
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6