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

• ChemBase编号: 541609
• 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)NCc1nc(sc1)Cc1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-21-14(17(24)22(2)18(21)25)9-15(23)19-10-13-11-26-16(20-13)8-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H,19,23)
• InChIKey: AJUWSJGUDRZPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7625581
• LogD (pH = 7.4): 0.76295465
• Log P: 0.7629598
• 摩尔折射率: 96.5491 cm^3
• 极化性: 37.15308 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.2
• LOG S: -3.06
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6