2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 477731
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ncs1)c1ccccc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c1-15-7-8-17(29-15)13-26-10-9-23-22(28)18(26)11-20(27)24-12-19-21(25-14-30-19)16-5-3-2-4-6-16/h2-8,14,18H,9-13H2,1H3,(H,23,28)(H,24,27)
• InChIKey: IDKGAOKWTJYYCX-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-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.508939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1673099
• LogD (pH = 7.4): 1.7729523
• Log P: 1.7901092
• 摩尔折射率: 114.5933 cm^3
• 极化性: 45.222015 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7