N'-(3,5-dimethylphenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpropanediamide

• ChemBase编号: 538389
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(onc1CCOC)CN(C(=O)CC(=O)Nc1cc(cc(c1)C)C)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H24N4O4/c1-12-7-13(2)9-14(8-12)19-16(23)10-18(24)22(3)11-17-20-15(21-26-17)5-6-25-4/h7-9H,5-6,10-11H2,1-4H3,(H,19,23)
• InChIKey: VPTDGWAPAKDUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpropanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylpropanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.10547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0005195
• LogD (pH = 7.4): 2.0005188
• Log P: 2.0005195
• 摩尔折射率: 99.296 cm^3
• 极化性: 36.378212 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8