N-[2-(1H-imidazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 388908
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1nc[nH]c1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C12H18N4O2S/c1-12(2)11(18)16-9(6-19-12)10(17)14-4-3-8-5-13-7-15-8/h5,7,9H,3-4,6H2,1-2H3,(H,13,15)(H,14,17)(H,16,18)
• InChIKey: GNIOSOGKCLEFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.993918
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3806599
• LogD (pH = 7.4): -0.64370006
• Log P: -0.5915571
• 摩尔折射率: 73.5776 cm^3
• 极化性: 28.520697 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: -0.77
• LOG S: -1.91
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4