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

• ChemBase编号: 516443
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1)CCN(C(=O)c1ccc(N2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C17H23N5O2/c1-20-9-11-22(12-10-20)15-5-3-14(4-6-15)17(23)21(2)8-7-16-18-13-24-19-16/h3-6,13H,7-12H2,1-2H3
• InChIKey: KXRHVVGYQBVKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81975883
• LogD (pH = 7.4): 0.9090549
• Log P: 1.4293697
• 摩尔折射率: 94.8473 cm^3
• 极化性: 34.551502 Å^3
• 极化表面积: 65.71 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: 0
• Log P: -0.07
• LOG S: -2.85
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5