4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 634136
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: S1(=O)(=O)CCN(Cc2nc([nH]c2C)c2ccccc2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCS(=O)(=O)CC1)c1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c1-12-14(11-18-7-9-21(19,20)10-8-18)17-15(16-12)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,17)
• InChIKey: QGAMDYCJSLQCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]thiomorpholine 1,1-dioxide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.91
• 极化表面积: 66.06 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.520184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11940334
• LogD (pH = 7.4): 0.74219275
• Log P: 0.76233286
• 摩尔折射率: 92.8864 cm^3
• 极化性: 33.343132 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3