N'-(2,4-dimethylphenyl)-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]propanediamide

• ChemBase编号: 752241
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S1(=O)(=O)CC(CNC(=O)CC(=O)Nc2c(cc(cc2)C)C)CC1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N2O4S/c1-11-3-4-14(12(2)7-11)18-16(20)8-15(19)17-9-13-5-6-23(21,22)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: DGHPOMDKYUBKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.231545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.444393
• LogD (pH = 7.4): 0.44439238
• Log P: 0.44439304
• 摩尔折射率: 90.0146 cm^3
• 极化性: 34.488987 Å^3
• 极化表面积: 92.34 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: 2
• Log P: -1.13
• LOG S: -2.01
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5