ethyl 2-(1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-N-methylformamido)acetate

• ChemBase编号: 525586
• 分子式: C15H16ClFN4O3
• 平均质量: 354.7639432
• 单一同位素质量: 354.08949629
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H16ClFN4O3/c1-3-24-14(22)9-20(2)15(23)13-8-21(19-18-13)7-10-4-5-11(17)6-12(10)16/h4-6,8H,3,7,9H2,1-2H3
• InChIKey: HFXVAVPOWQKGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1559777
• LogD (pH = 7.4): 2.1559777
• Log P: 2.1559777
• 摩尔折射率: 97.0543 cm^3
• 极化性: 32.19012 Å^3
• 极化表面积: 77.32 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: 0
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7