1-[2-(2-fluorophenoxy)ethyl]-1-(2-methoxyethyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 774865
• 分子式: C15H20FN5O3
• 平均质量: 337.3494032
• 单一同位素质量: 337.15501775
• SMILES: c1(nnn(c1)C)NC(=O)N(CCOc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1nnn(c1)C)CCOc1ccccc1F
• InChI: InChI=1S/C15H20FN5O3/c1-20-11-14(18-19-20)17-15(22)21(7-9-23-2)8-10-24-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,17,22)
• InChIKey: GNVUPPRMDKGGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenoxy)ethyl]-1-(2-methoxyethyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[2-(2-fluorophenoxy)ethyl]-1-(2-methoxyethyl)-3-(1-methyl-1,2,3-triazol-4-yl)urea
• 别名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.864252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7059786
• LogD (pH = 7.4): 1.7058389
• Log P: 1.7059805
• 摩尔折射率: 98.7771 cm^3
• 极化性: 32.174202 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8