ethyl 3-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)hexanoate

• ChemBase编号: 676354
• 分子式: C18H22F2N4O3
• 平均质量: 380.3890864
• 单一同位素质量: 380.16599702
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(CC(=O)OCC)CCC
• Canonical SMILES: CCCC(NC(=O)c1nnn(c1)Cc1c(F)cccc1F)CC(=O)OCC
• InChI: InChI=1S/C18H22F2N4O3/c1-3-6-12(9-17(25)27-4-2)21-18(26)16-11-24(23-22-16)10-13-14(19)7-5-8-15(13)20/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H,21,26)
• InChIKey: BSCPWKUSJDOLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)hexanoate
• IUPAC传统名: ethyl 3-({1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)hexanoate
• 别名: ethyl 3-({[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)hexanoate

理论计算性质

JChem

• Acid pKa: 11.826737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0916376
• LogD (pH = 7.4): 3.0916235
• Log P: 3.0916378
• 摩尔折射率: 105.8124 cm^3
• 极化性: 35.477028 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.1
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6