1-(4-chloro-2-ethylphenyl)-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 671027
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(noc1C(C)C)CN(C(=O)Nc1c(cc(cc1)Cl)CC)C
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-5-11-8-12(17)6-7-13(11)18-16(22)21(4)9-14-19-15(10(2)3)23-20-14/h6-8,10H,5,9H2,1-4H3,(H,18,22)
• InChIKey: QUOCDYASJXBHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-ethylphenyl)-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(4-chloro-2-ethylphenyl)-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• 别名: N'-(4-chloro-2-ethylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.470527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3985233
• LogD (pH = 7.4): 4.398523
• Log P: 4.3985233
• 摩尔折射率: 92.2196 cm^3
• 极化性: 33.854904 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5