3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase编号: 587841
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(S(=O)(=O)C)ccc2C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S2/c1-4-17(12-7-8-24(21,22)10-12)15(18)16-14-9-13(23(3,19)20)6-5-11(14)2/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,16,18)
• InChIKey: CLAFEQBMMDKACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-(5-methanesulfonyl-2-methylphenyl)urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.00407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18461575
• LogD (pH = 7.4): -0.18461674
• Log P: -0.18461572
• 摩尔折射率: 93.7355 cm^3
• 极化性: 36.841805 Å^3
• 极化表面积: 100.62 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: 1
• Log P: -1.1
• LOG S: -2.3
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 4