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

• ChemBase编号: 555008
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1cnccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O3/c1-3-23(13-16-5-4-8-21-12-16)19(25)11-18-20(26)22-9-10-24(18)14-17-7-6-15(2)27-17/h4-8,12,18H,3,9-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: IGJIWNTWZUEXQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.664262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41288003
• LogD (pH = 7.4): 0.30796158
• Log P: 0.32861286
• 摩尔折射率: 102.325 cm^3
• 极化性: 39.293274 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.64
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7