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

• ChemBase编号: 758956
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCOc1cccnc1
• InChI: InChI=1S/C19H24N4O4/c1-14-4-5-16(27-14)13-23-9-7-22-19(25)17(23)11-18(24)21-8-10-26-15-3-2-6-20-12-15/h2-6,12,17H,7-11,13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: NWVJSTXBMBMTKX-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-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(3-pyridinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.432641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0912775
• LogD (pH = 7.4): -0.35408723
• Log P: -0.33229467
• 摩尔折射率: 98.6193 cm^3
• 极化性: 38.164875 Å^3
• 极化表面积: 96.7 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: 1.81
• LOG S: -1.27
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8