2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 729093
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: s1c(nnc1C)SCC(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)CSc1nnc(s1)C
• InChI: InChI=1S/C14H20N4O3S2/c1-10-15-16-14(23-10)22-9-12(19)17-4-6-18(7-5-17)13(20)11-3-2-8-21-11/h11H,2-9H2,1H3
• InChIKey: PBWAUYZSNHGCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.706005
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49147344
• LogD (pH = 7.4): -0.4914712
• Log P: -0.49147117
• 摩尔折射率: 89.9709 cm^3
• 极化性: 34.14146 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.26
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4