2-(5-ethyl-1-benzofuran-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 344140
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)Cc1c2c(oc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-2-15-5-6-19-17(11-15)16(14-27-19)12-20(25)24-10-7-22-13-18(24)21(26)23-8-3-4-9-23/h5-6,11,14,18,22H,2-4,7-10,12-13H2,1H3
• InChIKey: QKTVOTJDYDBLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.850986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.003732946
• LogD (pH = 7.4): 1.4021777
• Log P: 1.5687352
• 摩尔折射率: 103.2064 cm^3
• 极化性: 41.04751 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4