N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 533630
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: C(C1N(C(C)C)CCNC1=O)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CC1C(=O)NCCN1C(C)C)C(C)C
• InChI: InChI=1S/C17H29N5O3/c1-6-14-19-20-15(25-14)10-22(12(4)5)16(23)9-13-17(24)18-7-8-21(13)11(2)3/h11-13H,6-10H2,1-5H3,(H,18,24)
• InChIKey: AHLPIIYQBDIGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.603455
• LogD (pH = 7.4): -0.45050573
• Log P: -0.36983103
• 摩尔折射率: 95.2351 cm^3
• 极化性: 36.252567 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.72
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7