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

• ChemBase编号: 778635
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(onc1CCNC(=O)Nc1c(c(ccc1C)Cl)C)C1OCCC1
• Canonical SMILES: O=C(Nc1c(C)ccc(c1C)Cl)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H21ClN4O3/c1-10-5-6-12(18)11(2)15(10)21-17(23)19-8-7-14-20-16(25-22-14)13-4-3-9-24-13/h5-6,13H,3-4,7-9H2,1-2H3,(H2,19,21,23)
• InChIKey: IJHUQVYKMZCWAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5678685
• LogD (pH = 7.4): 3.5678682
• Log P: 3.5678685
• 摩尔折射率: 97.0008 cm^3
• 极化性: 35.705265 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 2.63
• LOG S: -4.11
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5