N-{[2-(butan-2-yloxy)phenyl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 665561
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1CNC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C16H21N3O2S2/c1-4-11(2)21-14-8-6-5-7-13(14)9-17-15(20)10-22-16-19-18-12(3)23-16/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: SHQPVPNXUJRYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(butan-2-yloxy)phenyl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[2-(sec-butoxy)phenyl]methyl}acetamide
• 别名: N-(2-sec-butoxybenzyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.613665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6299117
• LogD (pH = 7.4): 2.6299138
• Log P: 2.6299138
• 摩尔折射率: 95.7804 cm^3
• 极化性: 36.47205 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 8