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

• ChemBase编号: 663589
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: N1C(=O)C(SCC1C(=O)NCCCn1cncc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCn1cncc1
• InChI: InChI=1S/C13H20N4O2S/c1-13(2)12(19)16-10(8-20-13)11(18)15-4-3-6-17-7-5-14-9-17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: LAJRBBQYUAWKAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.067533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0819967
• LogD (pH = 7.4): -0.61792964
• Log P: -0.54915816
• 摩尔折射率: 78.6389 cm^3
• 极化性: 30.353313 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.27
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5