1-(2-chloro-6-methylphenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 659583
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c(Cl)cccc1C)C
• Canonical SMILES: CN(C(=O)Nc1c(C)cccc1Cl)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19ClN4O2/c1-10-5-3-8-12(17)14(10)19-16(22)21(2)9-13-18-15(23-20-13)11-6-4-7-11/h3,5,8,11H,4,6-7,9H2,1-2H3,(H,19,22)
• InChIKey: FBEJXSMBSHHNGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.135779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.928089
• LogD (pH = 7.4): 3.9280813
• Log P: 3.928089
• 摩尔折射率: 90.4174 cm^3
• 极化性: 33.157246 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: 2.57
• LOG S: -3.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4