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

• ChemBase编号: 581183
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1cscn1
• InChI: InChI=1S/C17H22N4O3S/c1-12-2-3-14(24-12)9-21-7-6-19-17(23)15(21)8-16(22)18-5-4-13-10-25-11-20-13/h2-3,10-11,15H,4-9H2,1H3,(H,18,22)(H,19,23)
• InChIKey: VYNKJQGFYLZOKG-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-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.355689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74691117
• LogD (pH = 7.4): -0.07775653
• Log P: -0.056921326
• 摩尔折射率: 94.2222 cm^3
• 极化性: 36.189293 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: 1.01
• LOG S: -1.64
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7