ethyl 2-[2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 350577
• 分子式: C18H18FN5O3S
• 平均质量: 403.4306232
• 单一同位素质量: 403.11143868
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O3S/c1-2-27-18(26)15-11-28-16(21-15)7-8-20-17(25)14-10-24(23-22-14)9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,25)
• InChIKey: SAYOIXMZQPFIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-({1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.717519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.587151
• LogD (pH = 7.4): 2.5871336
• Log P: 2.587152
• 摩尔折射率: 111.9998 cm^3
• 极化性: 37.643394 Å^3
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -6.0
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 7