N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

• ChemBase编号: 661122
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C1(=O)N(CC(=O)N(Cc2c(ncs2)C)Cc2ccccc2)CCN1C
• Canonical SMILES: CN1CCN(C1=O)CC(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c1-14-16(25-13-19-14)11-22(10-15-6-4-3-5-7-15)17(23)12-21-9-8-20(2)18(21)24/h3-7,13H,8-12H2,1-2H3
• InChIKey: UYWISPSJKGSFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
• 别名: N-benzyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.32473
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8490492
• LogD (pH = 7.4): 0.8492839
• Log P: 0.8492869
• 摩尔折射率: 97.2698 cm^3
• 极化性: 37.03783 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6