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

• ChemBase编号: 758303
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nccs1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1nccs1
• InChI: InChI=1S/C16H20N4O3S/c1-11-2-3-12(23-11)10-20-6-4-18-16(22)13(20)8-14(21)19-9-15-17-5-7-24-15/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,18,22)(H,19,21)
• InChIKey: ODHIFMXWEQVMOJ-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-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.848014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91036713
• LogD (pH = 7.4): -0.31866568
• Log P: -0.3022395
• 摩尔折射率: 89.372 cm^3
• 极化性: 34.36173 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.46
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6