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

• ChemBase编号: 572265
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(N2CCOCC2)ccc1Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1Cl)N1CCOCC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H22ClN5O3/c1-3-22(11-16-19-12(2)26-21-16)17(24)20-15-10-13(4-5-14(15)18)23-6-8-25-9-7-23/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,24)
• InChIKey: MUBKNFKJIFKLEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.960903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5524406
• LogD (pH = 7.4): 2.5524309
• Log P: 2.5524426
• 摩尔折射率: 101.6277 cm^3
• 极化性: 36.94501 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5