1-(furan-2-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethane-1,2-dione

• ChemBase编号: 395648
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: C(=O)(C(=O)N1CCN(Cc2nc(sc2)C)CC1)c1occc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C15H17N3O3S/c1-11-16-12(10-22-11)9-17-4-6-18(7-5-17)15(20)14(19)13-3-2-8-21-13/h2-3,8,10H,4-7,9H2,1H3
• InChIKey: WTXOYCCSTASADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethane-1,2-dione
• 别名: 1-(2-furyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58940953
• LogD (pH = 7.4): 0.6255845
• Log P: 0.62606573
• 摩尔折射率: 82.0518 cm^3
• 极化性: 31.354393 Å^3
• 极化表面积: 66.65 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: -0.53
• LOG S: -2.39
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4