3-({2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxypyrimidin-5-yl}formamido)propanoic acid

• ChemBase编号: 392359
• 分子式: C16H11F6N3O4
• 平均质量: 423.2666592
• 单一同位素质量: 423.06537517
• SMILES: n1c(c(C(=O)NCCC(=O)O)cnc1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H11F6N3O4/c17-15(18,19)8-3-7(4-9(5-8)16(20,21)22)12-24-6-10(14(29)25-12)13(28)23-2-1-11(26)27/h3-6H,1-2H2,(H,23,28)(H,26,27)(H,24,25,29)
• InChIKey: BOJQZZMIEFEUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxypyrimidin-5-yl}formamido)propanoic acid
• IUPAC传统名: 3-({2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxypyrimidin-5-yl}formamido)propanoic acid
• 别名: N-({2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxypyrimidin-5-yl}carbonyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.4877124
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8769852
• LogD (pH = 7.4): 0.46054956
• Log P: 3.8823712
• 摩尔折射率: 97.1343 cm^3
• 极化性: 31.19319 Å^3
• 极化表面积: 112.41 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: 6
• 质子供体: 3
• Log P: 3.5
• LOG S: -5.27
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 7