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

• ChemBase编号: 568292
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: s1c(nnc1C)SCCNC(=O)CC1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H25N5O2S2/c1-11(2)4-7-21-8-5-18-15(23)13(21)10-14(22)17-6-9-24-16-20-19-12(3)25-16/h4,13H,5-10H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: YXOSHSZXGTVBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-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: 13.707732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7104084
• LogD (pH = 7.4): 0.31409118
• Log P: 0.37090656
• 摩尔折射率: 103.4853 cm^3
• 极化性: 39.052364 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: 1.52
• LOG S: -2.7
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8