N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 672748
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C(c2nccs2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-4-5-13(10-14(11)21-8-6-19-17(21)23)16(22)20(3)12(2)15-18-7-9-24-15/h4-5,7,9-10,12H,6,8H2,1-3H3,(H,19,23)
• InChIKey: TXQREIKOBJEDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.630071
• LogD (pH = 7.4): 1.6302361
• Log P: 1.6302383
• 摩尔折射率: 93.1962 cm^3
• 极化性: 34.98854 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.04
• LOG S: -2.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4