2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(3-phenylpropyl)acetamide

• ChemBase编号: 639083
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCc1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-18-13(15(21)19(2)16(18)22)11-14(20)17-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,17,20)
• InChIKey: OXAZYXOHFXQRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7985204
• LogD (pH = 7.4): 0.7985204
• Log P: 0.79852045
• 摩尔折射率: 82.0563 cm^3
• 极化性: 31.663967 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.03
• LOG S: -2.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6