N-benzyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 608469
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nccs1)Cc1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N(Cc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C18H20N4O3S/c1-20-14(17(24)21(2)18(20)25)10-16(23)22(12-15-19-8-9-26-15)11-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3
• InChIKey: JRWJZIYFGCVQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-benzyl-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.165215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74520546
• LogD (pH = 7.4): 0.7453965
• Log P: 0.745399
• 摩尔折射率: 96.745 cm^3
• 极化性: 37.232258 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6