3-(5-{1-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 839613
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(N1CC(Cn2c(c3scc(c3)C#CCO)ncc2)OCC1)C
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1CC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O4S2/c1-25(21,22)19-6-8-23-14(11-19)10-18-5-4-17-16(18)15-9-13(12-24-15)3-2-7-20/h4-5,9,12,14,20H,6-8,10-11H2,1H3
• InChIKey: ICEPHNMJFPQXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(4-methanesulfonylmorpholin-2-yl)methyl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(1-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-imidazol-2-yl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.079228565
• LogD (pH = 7.4): 0.16420615
• Log P: 0.16870867
• 摩尔折射率: 102.9848 cm^3
• 极化性: 37.521477 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.52
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5