2-chloro-N-{2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide

• ChemBase编号: 231172
• 分子式: C16H17ClN2O5S
• 平均质量: 384.83458
• 单一同位素质量: 384.05467033
• SMILES: N1(C(=O)S/C(=C/c2cc(c(cc2)OC)OC)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C/c2ccc(c(c2)OC)OC)/C1=O
• InChI: InChI=1S/C16H17ClN2O5S/c1-23-11-4-3-10(7-12(11)24-2)8-13-15(21)19(16(22)25-13)6-5-18-14(20)9-17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)/b13-8+
• InChIKey: KGRVGVHSYXTHOG-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide
• 别名: 2-Chloro-N-{2-[5-(3,4-dimethoxy-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-ethyl}-acetamide

登记号

• MDL号: MFCD03988560
• PubChem SID: 164287082
• PubChem CID: 2434877

理论计算性质

• Acid pKa: 12.512609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.317499
• LogD (pH = 7.4): 1.3174962
• Log P: 1.3174992
• 摩尔折射率: 96.1909 cm^3
• 极化性: 36.751156 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.008

产品相关信息

• 纯度: 95%