3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 424476
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(noc1CC)CCNC(=O)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C19H26N4O4/c1-2-18-22-17(23-27-18)10-11-20-19(24)21-14-6-8-15(9-7-14)26-13-16-5-3-4-12-25-16/h6-9,16H,2-5,10-13H2,1H3,(H2,20,21,24)
• InChIKey: YVMCGKSPNYAGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.206779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8736942
• LogD (pH = 7.4): 2.8736942
• Log P: 2.8736942
• 摩尔折射率: 102.3197 cm^3
• 极化性: 38.23697 Å^3
• 极化表面积: 98.51 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: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 8