2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[3-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 641359
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCc1ncccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCc1ccccn1
• InChI: InChI=1S/C15H20N4O3/c1-18-12(14(21)19(2)15(18)22)10-13(20)17-9-5-7-11-6-3-4-8-16-11/h3-4,6,8,12H,5,7,9-10H2,1-2H3,(H,17,20)
• InChIKey: CEOAUEACJNZMPT-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-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[3-(pyridin-2-yl)propyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(2-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.187392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5926147
• LogD (pH = 7.4): -0.5458685
• Log P: -0.54523605
• 摩尔折射率: 79.4756 cm^3
• 极化性: 30.79558 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: -1.46
• LOG S: -0.18
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6