3-chloro-4-hydroxy-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 774188
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c1(nc(on1)CCNC(=O)c1cc(c(cc1)O)Cl)c1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H13ClN4O3/c17-11-9-10(4-5-13(11)22)16(23)19-8-6-14-20-15(21-24-14)12-3-1-2-7-18-12/h1-5,7,9,22H,6,8H2,(H,19,23)
• InChIKey: FJRMZPZVZFHQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 3-chloro-4-hydroxy-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 6.9711714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6689596
• LogD (pH = 7.4): 2.1222873
• Log P: 2.6833262
• 摩尔折射率: 98.9561 cm^3
• 极化性: 33.50209 Å^3
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.0
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5