2-(4-chloro-2-methylphenoxy)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 401089
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: n1c(onc1CCNC(=O)COc1c(cc(cc1)Cl)C)C1OCCC1
• Canonical SMILES: O=C(COc1ccc(cc1C)Cl)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20ClN3O4/c1-11-9-12(18)4-5-13(11)24-10-16(22)19-7-6-15-20-17(25-21-15)14-3-2-8-23-14/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,19,22)
• InChIKey: WDDDCXYRXGMFLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.848899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5446234
• LogD (pH = 7.4): 2.5446234
• Log P: 2.5446234
• 摩尔折射率: 92.7899 cm^3
• 极化性: 35.352245 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7