3-ethyl-1-(2-methoxy-6-methylphenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 514770
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(noc1C)CN(C(=O)Nc1c(OC)cccc1C)CC
• Canonical SMILES: CCN(C(=O)Nc1c(C)cccc1OC)Cc1noc(n1)C
• InChI: InChI=1S/C15H20N4O3/c1-5-19(9-13-16-11(3)22-18-13)15(20)17-14-10(2)7-6-8-12(14)21-4/h6-8H,5,9H2,1-4H3,(H,17,20)
• InChIKey: NPHFGISVHHYXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-methoxy-6-methylphenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 3-ethyl-1-(2-methoxy-6-methylphenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N-ethyl-N'-(2-methoxy-6-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.952945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3821642
• LogD (pH = 7.4): 2.3821528
• Log P: 2.3821645
• 摩尔折射率: 84.8242 cm^3
• 极化性: 30.826317 Å^3
• 极化表面积: 80.49 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: 1.56
• LOG S: -2.75
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5