2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 764912
• 分子式: C13H23N3O3S
• 平均质量: 301.40502
• 单一同位素质量: 301.14601261
• SMILES: S(=O)(=O)(CCn1c(ncc1)C1CC(OCC1)(C)C)NC
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C13H23N3O3S/c1-13(2)10-11(4-8-19-13)12-15-5-6-16(12)7-9-20(17,18)14-3/h5-6,11,14H,4,7-10H2,1-3H3
• InChIKey: TXWOCMWDDUWYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.309216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9592204
• LogD (pH = 7.4): -0.14108494
• Log P: -0.011235099
• 摩尔折射率: 77.2763 cm^3
• 极化性: 30.804863 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: 0.2
• LOG S: -2.88
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4