N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 337664
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(onc1C)C(NC(=O)CCN1CCN(c2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H29N5O2/c1-4-18(20-21-16(3)23-27-20)22-19(26)8-9-24-10-12-25(13-11-24)17-7-5-6-15(2)14-17/h5-7,14,18H,4,8-13H2,1-3H3,(H,22,26)
• InChIKey: PYWIHJWSTZRNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.506766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5217339
• LogD (pH = 7.4): 2.281088
• Log P: 2.903755
• 摩尔折射率: 107.2788 cm^3
• 极化性: 40.12584 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7