ethyl 2-(5-{1-[({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)acetate

• ChemBase编号: 846466
• 分子式: C26H28FN5O3
• 平均质量: 477.5306232
• 单一同位素质量: 477.217618
• SMILES: c1([nH]c(nn1)CC(=O)OCC)C(NCc1c(nc2c(c1)cc(cc2)C)OCc1cc(F)ccc1)C
• Canonical SMILES: CCOC(=O)Cc1nnc([nH]1)C(NCc1cc2cc(C)ccc2nc1OCc1cccc(c1)F)C
• InChI: InChI=1S/C26H28FN5O3/c1-4-34-24(33)13-23-30-25(32-31-23)17(3)28-14-20-12-19-10-16(2)8-9-22(19)29-26(20)35-15-18-6-5-7-21(27)11-18/h5-12,17,28H,4,13-15H2,1-3H3,(H,30,31,32)
• InChIKey: KGFWCYATQPAONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(5-{1-[({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)acetate
• IUPAC传统名: ethyl 2-(5-{1-[({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)acetate
• 别名: ethyl (5-{1-[({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 8.074195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.32151
• LogD (pH = 7.4): 4.0380063
• Log P: 4.036147
• 摩尔折射率: 131.7812 cm^3
• 极化性: 51.17016 Å^3
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -7.88
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 9