2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide

• ChemBase编号: 727879
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: s1c(nnc1N)SCC(=O)NCCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CSc2nnc(s2)N)cc(c1)OC
• InChI: InChI=1S/C14H18N4O3S2/c1-20-10-5-9(6-11(7-10)21-2)3-4-16-12(19)8-22-14-18-17-13(15)23-14/h5-7H,3-4,8H2,1-2H3,(H2,15,17)(H,16,19)
• InChIKey: RJRUVVJLEQANKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.185623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1972561
• LogD (pH = 7.4): 1.1972576
• Log P: 1.1972578
• 摩尔折射率: 93.0402 cm^3
• 极化性: 34.746975 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 8