2-(5-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 638651
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: S1(=O)(=O)CC(N(Cc2oc(cc2)c2c(C#N)cccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C18H20N2O3S/c1-2-20(15-9-10-24(21,22)13-15)12-16-7-8-18(23-16)17-6-4-3-5-14(17)11-19/h3-8,15H,2,9-10,12-13H2,1H3
• InChIKey: AOUIQMLTEOXXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21293806
• LogD (pH = 7.4): 1.4370382
• Log P: 1.5351034
• 摩尔折射率: 93.0265 cm^3
• 极化性: 37.83625 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.5
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5