N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 439381
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: c1(oc(cc1)C)C(CNC(=O)Cc1nc(sc1)SCC)N(C)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C16H23N3O2S2/c1-5-22-16-18-12(10-23-16)8-15(20)17-9-13(19(3)4)14-7-6-11(2)21-14/h6-7,10,13H,5,8-9H2,1-4H3,(H,17,20)
• InChIKey: OCJWFPRXJREBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.793509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63918805
• LogD (pH = 7.4): 2.3042986
• Log P: 2.7005606
• 摩尔折射率: 95.7934 cm^3
• 极化性: 36.88766 Å^3

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01