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

• ChemBase编号: 433312
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: n1c(noc1CC)CNC(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)Nc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N5O5/c1-2-16-21-15(22-28-16)11-19-18(25)20-13-3-5-14(6-4-13)27-12-17(24)23-7-9-26-10-8-23/h3-6H,2,7-12H2,1H3,(H2,19,20,25)
• InChIKey: FEJCMVNVICQIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.118645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8568055
• LogD (pH = 7.4): 0.8568054
• Log P: 0.8568055
• 摩尔折射率: 101.5393 cm^3
• 极化性: 37.691456 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.23
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 7