2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide

• ChemBase编号: 404083
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H20N6O3S/c1-11-21-23-9-13(20-17(23)27-11)7-19-15(24)6-14-16(25)18-3-4-22(14)8-12-2-5-26-10-12/h2,5,9-10,14H,3-4,6-8H2,1H3,(H,18,25)(H,19,24)
• InChIKey: UIJQWWRIQCYMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.003924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6589404
• LogD (pH = 7.4): -0.15218891
• Log P: -0.13977318
• 摩尔折射率: 119.279 cm^3
• 极化性: 37.394966 Å^3
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.28
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 6