N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-N'-(3-ethylphenyl)butanediamide

• ChemBase编号: 482725
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N(C(=O)CCC(=O)Nc2cc(ccc2)CC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H26N2O4S/c1-3-14-6-5-7-15(12-14)19-17(21)8-9-18(22)20(4-2)16-10-11-25(23,24)13-16/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,19,21)
• InChIKey: VWCRVOHXHKNXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-N'-(3-ethylphenyl)butanediamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-N'-(3-ethylphenyl)succinamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-(3-ethylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77110994
• LogD (pH = 7.4): 0.77111
• Log P: 0.77111006
• 摩尔折射率: 98.3717 cm^3
• 极化性: 38.23037 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 7