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

• ChemBase编号: 827263
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccs1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-3-4-13(24-12)10-21-7-5-19-17(23)14(21)9-16(22)20(2)11-15-18-6-8-25-15/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,19,23)
• InChIKey: QQKJOYNPESRJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-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: 13.382793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72417635
• LogD (pH = 7.4): -0.09691136
• Log P: -0.07856344
• 摩尔折射率: 94.2687 cm^3
• 极化性: 36.190845 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 1.03
• LOG S: -0.5
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6