N-methyl-2-(2-oxoimidazolidin-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 854173
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1c(csc1CN(C(=O)CN1C(=O)NCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCNC1=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O2S/c1-19(15(21)10-20-8-7-17-16(20)22)9-14-18-13(11-23-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,22)
• InChIKey: OCLAZZDUNIBOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxoimidazolidin-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxoimidazolidin-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxoimidazolidin-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.587027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7435521
• LogD (pH = 7.4): 0.7435698
• Log P: 0.74357027
• 摩尔折射率: 87.4761 cm^3
• 极化性: 34.771843 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5