1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

• ChemBase编号: 490523
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)NC2CN3CCC2CC3)c(cc1)OC
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)NC(=O)NC1CN2CCC1CC2)OC
• InChI: InChI=1S/C19H25N5O3/c1-3-17-22-23-18(27-17)13-4-5-16(26-2)14(10-13)20-19(25)21-15-11-24-8-6-12(15)7-9-24/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H2,20,21,25)
• InChIKey: QZOYUDANELVVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

理论计算性质

JChem

• Acid pKa: 11.803494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2964312
• LogD (pH = 7.4): 0.46504176
• Log P: 1.148875
• 摩尔折射率: 114.0227 cm^3
• 极化性: 38.992207 Å^3
• 极化表面积: 92.52 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: 1.35
• LOG S: -3.06
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5