4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 851758
• 分子式: C10H17N3O3S
• 平均质量: 259.32528
• 单一同位素质量: 259.09906242
• SMILES: S1(=O)(=O)N(CCOC1)CCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C10H17N3O3S/c1-10-11-3-6-12(10)4-2-5-13-7-8-16-9-17(13,14)15/h3,6H,2,4-5,7-9H2,1H3
• InChIKey: QWFIAXLSLGNVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[3-(2-methylimidazol-1-yl)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.120445
• LogD (pH = 7.4): -1.3525381
• Log P: -1.1075662
• 摩尔折射率: 63.5491 cm^3
• 极化性: 25.320591 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.43
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4