2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 751504
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1cnccn1
• InChI: InChI=1S/C18H23N5O3/c1-13-2-3-15(26-13)12-23-9-8-22-18(25)16(23)10-17(24)21-5-4-14-11-19-6-7-20-14/h2-3,6-7,11,16H,4-5,8-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZGSBRAHMYUBICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.391551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8407639
• LogD (pH = 7.4): -1.1718893
• Log P: -1.1510589
• 摩尔折射率: 94.7 cm^3
• 极化性: 36.590317 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.22
• LOG S: -1.21
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7