N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 550019
• 分子式: C10H17N3O4S2
• 平均质量: 307.38968
• 单一同位素质量: 307.06604804
• SMILES: S(=O)(=O)(c1ncn(c1)C)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ncn(c1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H17N3O4S2/c1-3-13(9-4-5-18(14,15)7-9)19(16,17)10-6-12(2)8-11-10/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: XQZZGRUGKIFVBH-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-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-methylimidazole-4-sulfonamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1375544
• LogD (pH = 7.4): -1.1368254
• Log P: -1.1368161
• 摩尔折射率: 71.4739 cm^3
• 极化性: 28.853567 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.39
• LOG S: -0.26
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 3