2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 447783
• 分子式: C20H27N5O3S2
• 平均质量: 449.59008
• 单一同位素质量: 449.15553175
• SMILES: s1c(nnc1C)SCCNC(=O)CC1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C20H27N5O3S2/c1-3-28-16-6-4-15(5-7-16)13-25-10-8-22-19(27)17(25)12-18(26)21-9-11-29-20-24-23-14(2)30-20/h4-7,17H,3,8-13H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: NFYJBCYKGGVAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.390646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14823006
• LogD (pH = 7.4): 0.906201
• Log P: 0.9332703
• 摩尔折射率: 120.1915 cm^3
• 极化性: 45.87632 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.07
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8