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

• ChemBase编号: 596245
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: C1(=O)N(CC(=O)N(Cc2nc(cs2)C)C)CCN1C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)CN1CCN(C1=O)C
• InChI: InChI=1S/C12H18N4O2S/c1-9-8-19-10(13-9)6-15(3)11(17)7-16-5-4-14(2)12(16)18/h8H,4-7H2,1-3H3
• InChIKey: LHYFMESAAYSQSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9346056
• LogD (pH = 7.4): -0.93446106
• Log P: -0.9344592
• 摩尔折射率: 72.2001 cm^3
• 极化性: 27.517292 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.11
• LOG S: -2.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4