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

• ChemBase编号: 446293
• 分子式: C13H14Cl2N4O2
• 平均质量: 329.18186
• 单一同位素质量: 328.04938107
• SMILES: n1c(noc1C)CCN(C(=O)Nc1cc(cc(c1)Cl)Cl)C
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C13H14Cl2N4O2/c1-8-16-12(18-21-8)3-4-19(2)13(20)17-11-6-9(14)5-10(15)7-11/h5-7H,3-4H2,1-2H3,(H,17,20)
• InChIKey: MMPNCPPRNCOCIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.830644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0478141
• LogD (pH = 7.4): 3.0478127
• Log P: 3.0478141
• 摩尔折射率: 82.8802 cm^3
• 极化性: 30.392717 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.08
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4