N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 537798
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1C(C)C)CN(C(=O)CN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)20-21-18(22-27-20)13-23(4)19(26)14-24-8-10-25(11-9-24)17-7-5-6-16(3)12-17/h5-7,12,15H,8-11,13-14H2,1-4H3
• InChIKey: IKLGHUZMNIHWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[4-(3-methylphenyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2586653
• LogD (pH = 7.4): 3.0837624
• Log P: 3.116488
• 摩尔折射率: 107.6596 cm^3
• 极化性: 40.12592 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: 2.53
• LOG S: -4.07
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6