3-[3-cyclopentyl-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 818722
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)c1nocc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1nocc1)C1CCCC1
• InChI: InChI=1S/C14H18N4O3S/c19-22(20)8-6-11(9-22)18-14(12-5-7-21-17-12)15-13(16-18)10-3-1-2-4-10/h5,7,10-11H,1-4,6,8-9H2
• InChIKey: KOWOKAOSDWZOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopentyl-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-cyclopentyl-5-(1,2-oxazol-3-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-5-isoxazol-3-yl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4885116
• LogD (pH = 7.4): 1.4885143
• Log P: 1.4885143
• 摩尔折射率: 102.0837 cm^3
• 极化性: 31.815256 Å^3
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.93
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 3