N-methyl-2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide

• ChemBase编号: 384541
• 分子式: C10H17N3O3S
• 平均质量: 259.32528
• 单一同位素质量: 259.09906242
• SMILES: S(=O)(=O)(CCn1c(ncc1)C1COCC1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1C1COCC1
• InChI: InChI=1S/C10H17N3O3S/c1-11-17(14,15)7-5-13-4-3-12-10(13)9-2-6-16-8-9/h3-4,9,11H,2,5-8H2,1H3
• InChIKey: WHVAGKHPDWYYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-[2-(oxolan-3-yl)imidazol-1-yl]ethanesulfonamide
• 别名: N-methyl-2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.30567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8874967
• LogD (pH = 7.4): -1.0840484
• Log P: -0.997048
• 摩尔折射率: 63.4643 cm^3
• 极化性: 25.318657 Å^3
• 极化表面积: 73.22 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: 1
• Log P: -1.22
• LOG S: -1.36
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4