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

• ChemBase编号: 538082
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: n1c(scc1CC(=O)NCCc1cc(c(cc1)OC)OC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H22N2O3S2/c1-4-23-17-19-13(11-24-17)10-16(20)18-8-7-12-5-6-14(21-2)15(9-12)22-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,20)
• InChIKey: XFMGCYDFENGOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.879816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3356426
• LogD (pH = 7.4): 3.3356593
• Log P: 3.3356595
• 摩尔折射率: 98.2449 cm^3
• 极化性: 38.086884 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 9