ethyl 2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate

• ChemBase编号: 321675
• 分子式: C18H20ClFN4O4
• 平均质量: 410.8272032
• 单一同位素质量: 410.11571104
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN4O4/c1-2-28-17(25)8-14-11-27-6-5-24(14)18(26)16-10-23(22-21-16)9-12-3-4-13(20)7-15(12)19/h3-4,7,10,14H,2,5-6,8-9,11H2,1H3
• InChIKey: HSFPLAVLWOMZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-morpholinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.234257
• LogD (pH = 7.4): 2.2342572
• Log P: 2.2342572
• 摩尔折射率: 110.4984 cm^3
• 极化性: 37.696617 Å^3
• 极化表面积: 86.55 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: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.91
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5