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

• ChemBase编号: 678552
• 分子式: C18H23N5O2S2
• 平均质量: 405.53752
• 单一同位素质量: 405.129317
• SMILES: s1c(nnc1C)SCCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C18H23N5O2S2/c1-13-21-22-18(27-13)26-10-8-19-16(24)11-15-17(25)20-7-9-23(15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,19,24)(H,20,25)
• InChIKey: ABVHRLXAIRCBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(1-benzyl-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: 13.6343775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41917923
• LogD (pH = 7.4): 0.66692215
• Log P: 0.7341336
• 摩尔折射率: 108.9797 cm^3
• 极化性: 41.503338 Å^3
• 极化表面积: 87.22 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: 1.48
• LOG S: -2.62
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8