3-{3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 416416
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: n1(c(nc(n1)C)CCN1C(=O)CCCCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nc(n(n1)C1CCS(=O)(=O)C1)CCN1CCCCCC1=O
• InChI: InChI=1S/C15H24N4O3S/c1-12-16-14(6-9-18-8-4-2-3-5-15(18)20)19(17-12)13-7-10-23(21,22)11-13/h13H,2-11H2,1H3
• InChIKey: DMVYUVUESQEZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-{2-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}azepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3451453
• LogD (pH = 7.4): -0.3450725
• Log P: -0.34507158
• 摩尔折射率: 98.2485 cm^3
• 极化性: 34.120857 Å^3
• 极化表面积: 85.16 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: -0.65
• LOG S: -2.44
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 4