2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 510533
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cnccc1)CCc1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CCc1ccccc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C21H24N4O3/c1-23-18(20(27)24(2)21(23)28)13-19(26)25(15-17-9-6-11-22-14-17)12-10-16-7-4-3-5-8-16/h3-9,11,14,18H,10,12-13,15H2,1-2H3
• InChIKey: KKFJEDPIDGKMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1767025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.012154
• LogD (pH = 7.4): 1.0834188
• Log P: 1.0844285
• 摩尔折射率: 104.8077 cm^3
• 极化性: 40.34353 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.17
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7