N-methyl-4-(4-methylpiperazin-1-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 756128
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1ccc(N2CCN(CC2)C)cc1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1ccc(cc1)N1CCN(CC1)C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)13-19-21-18(22-27-19)14-24(4)20(26)16-5-7-17(8-6-16)25-11-9-23(3)10-12-25/h5-8,15H,9-14H2,1-4H3
• InChIKey: TXCFWSNKHNABKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylpiperazin-1-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: N-methyl-4-(4-methylpiperazin-1-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6050769
• LogD (pH = 7.4): 2.3337266
• Log P: 2.8535955
• 摩尔折射率: 108.3651 cm^3
• 极化性: 39.984356 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6