1-(2-chloro-4,6-dimethylphenyl)-3-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea

• ChemBase编号: 315828
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1c(cc(cc1C)C)Cl)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H19ClN4O2/c1-8-6-9(2)13(12(17)7-8)19-16(22)18-10(3)15-20-14(21-23-15)11-4-5-11/h6-7,10-11H,4-5H2,1-3H3,(H2,18,19,22)
• InChIKey: OYDNATUZRGBFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2965655
• LogD (pH = 7.4): 4.2965617
• Log P: 4.2965655
• 摩尔折射率: 90.4548 cm^3
• 极化性: 33.0828 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 2.55
• LOG S: -3.82
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4