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

• ChemBase编号: 471381
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1C)CN(C(=O)CCN1CCN(c2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCN(CC1)c1cccc(c1)C)Cc1noc(n1)C
• InChI: InChI=1S/C20H29N5O2/c1-4-24(15-19-21-17(3)27-22-19)20(26)8-9-23-10-12-25(13-11-23)18-7-5-6-16(2)14-18/h5-7,14H,4,8-13,15H2,1-3H3
• InChIKey: BTPMGUVEAUOVHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.014352998
• LogD (pH = 7.4): 1.7864859
• Log P: 2.471421
• 摩尔折射率: 107.9062 cm^3
• 极化性: 40.126423 Å^3
• 极化表面积: 65.71 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: 0
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7