N-{2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}-2-chloroacetamide

• ChemBase编号: 231551
• 分子式: C18H21ClN2O3S
• 平均质量: 380.88894
• 单一同位素质量: 380.09614122
• SMILES: N1(C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2ccc(cc2)C(C)(C)C)/C1=O
• InChI: InChI=1S/C18H21ClN2O3S/c1-18(2,3)13-6-4-12(5-7-13)10-14-16(23)21(17(24)25-14)9-8-20-15(22)11-19/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)/b14-10-
• InChIKey: JLYVXFMTJOSSSM-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}-2-chloroacetamide
• IUPAC传统名: N-{2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}-2-chloroacetamide
• 别名: N-{2-[5-(4-tert-Butyl-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-ethyl}-2-chloro-acetamide

登记号

• MDL号: MFCD06654923
• PubChem SID: 164287461
• PubChem CID: 2415286

理论计算性质

• Acid pKa: 12.863557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.177898
• LogD (pH = 7.4): 3.1778965
• Log P: 3.177898
• 摩尔折射率: 101.9304 cm^3
• 极化性: 38.9039 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.176

产品相关信息

• 纯度: 95%