ethyl 5-{[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamido]methyl}furan-2-carboxylate

• ChemBase编号: 379690
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1oc(C(=O)OCC)cc1)C1CCCC1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C19H27N3O5/c1-2-26-19(25)16-8-7-14(27-16)12-21-17(23)11-15-18(24)20-9-10-22(15)13-5-3-4-6-13/h7-8,13,15H,2-6,9-12H2,1H3,(H,20,24)(H,21,23)
• InChIKey: ZIJMJFXUKFHKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[(1-cyclopentyl-3-oxo-2-piperazinyl)acetyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.307323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2488862
• LogD (pH = 7.4): 0.35937506
• Log P: 0.6767547
• 摩尔折射率: 98.1389 cm^3
• 极化性: 38.12556 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.21
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6