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

• ChemBase编号: 859713
• 分子式: C16H20ClN5O4
• 平均质量: 381.8141
• 单一同位素质量: 381.12038183
• SMILES: c1(nonc1C)OCCNC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCOc1nonc1C
• InChI: InChI=1S/C16H20ClN5O4/c1-11-15(21-26-20-11)25-7-4-18-16(23)19-14-10-12(2-3-13(14)17)22-5-8-24-9-6-22/h2-3,10H,4-9H2,1H3,(H2,18,19,23)
• InChIKey: ILPFCOMKCJIDGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.107884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5533955
• LogD (pH = 7.4): 1.5533893
• Log P: 1.5533974
• 摩尔折射率: 98.6301 cm^3
• 极化性: 35.859722 Å^3
• 极化表面积: 101.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 101.75 Å^2
• 可自由旋转的化学键: 6