3-[ethyl({[4-(pyridin-2-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 526552
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(c3ncccc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C18H22N2O2S/c1-2-20(17-10-12-23(21,22)14-17)13-15-6-8-16(9-7-15)18-5-3-4-11-19-18/h3-9,11,17H,2,10,12-14H2,1H3
• InChIKey: FUTRPPUZJIVHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[4-(pyridin-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[4-(pyridin-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl(4-pyridin-2-ylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4303933
• LogD (pH = 7.4): 1.7478839
• Log P: 1.8669374
• 摩尔折射率: 92.5076 cm^3
• 极化性: 38.2558 Å^3
• 极化表面积: 50.27 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.29
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5