3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase编号: 641585
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cccc(c1)CN1CCCCC1C
• InChI: InChI=1S/C20H29N5O2/c1-3-19-23-18(24-27-19)10-11-21-20(26)22-17-9-6-8-16(13-17)14-25-12-5-4-7-15(25)2/h6,8-9,13,15H,3-5,7,10-12,14H2,1-2H3,(H2,21,22,26)
• InChIKey: BRGZHYCYDHKWME-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-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.499349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20370026
• LogD (pH = 7.4): 1.8590864
• Log P: 3.4706092
• 摩尔折射率: 108.1043 cm^3
• 极化性: 40.181637 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7