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

• ChemBase编号: 332435
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: S1(=O)(=O)CCN(Cc2nc([nH]c2)c2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C14H17N3O2S/c18-20(19)8-6-17(7-9-20)11-13-10-15-14(16-13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,15,16)
• InChIKey: JFXXBQVUZFPVEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22119728
• LogD (pH = 7.4): 0.55604225
• Log P: 0.5627715
• 摩尔折射率: 87.7367 cm^3
• 极化性: 31.580898 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.61
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3