2-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazolidine

• ChemBase编号: 459695
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: c1(n(c(cn1)CN1OCCC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCCO1
• InChI: InChI=1S/C13H21N3O4S/c1-21(17,18)13-14-8-11(9-15-5-3-7-20-15)16(13)10-12-4-2-6-19-12/h8,12H,2-7,9-10H2,1H3
• InChIKey: RXRVNOPAEQFKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazolidine
• IUPAC传统名: 2-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-1,2-oxazolidine
• 别名: 2-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}isoxazolidine

理论计算性质

JChem

• Acid pKa: 19.310015
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6155032
• LogD (pH = 7.4): -0.61550283
• Log P: -0.61550283
• 摩尔折射率: 77.9099 cm^3
• 极化性: 31.176556 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: 0.86
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4