3,5-dichloro-N-ethyl-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

• ChemBase编号: 402669
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1c(onc1C)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)CC
• Canonical SMILES: CCN(C(=O)c1cc(Cl)c(c(c1)Cl)C)Cc1onc(n1)C
• InChI: InChI=1S/C14H15Cl2N3O2/c1-4-19(7-13-17-9(3)18-21-13)14(20)10-5-11(15)8(2)12(16)6-10/h5-6H,4,7H2,1-3H3
• InChIKey: HJGVGFUZPNQDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-ethyl-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 3,5-dichloro-N-ethyl-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: 3,5-dichloro-N-ethyl-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4246767
• LogD (pH = 7.4): 3.424677
• Log P: 3.424677
• 摩尔折射率: 83.5093 cm^3
• 极化性: 30.785109 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4