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

• ChemBase编号: 367626
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1c(onc1CCOC)CN(C(=O)Nc1cc(SC)ccc1)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1cccc(c1)SC)C
• InChI: InChI=1S/C15H20N4O3S/c1-19(10-14-17-13(18-22-14)7-8-21-2)15(20)16-11-5-4-6-12(9-11)23-3/h4-6,9H,7-8,10H2,1-3H3,(H,16,20)
• InChIKey: RTGYFZCFSXSIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.168596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.347454
• LogD (pH = 7.4): 2.3474534
• Log P: 2.347454
• 摩尔折射率: 92.4829 cm^3
• 极化性: 33.961266 Å^3

Provided by Chembridge

• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.68