2-(2,5-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 446974
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N4O4/c21-14-8-18-16(23)20(14)11-15(22)19(10-13-2-1-7-24-13)9-12-3-5-17-6-4-12/h3-6,13H,1-2,7-11H2,(H,18,23)
• InChIKey: MDXXKPMVVOFZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.946083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2923653
• LogD (pH = 7.4): -1.1843938
• Log P: -1.1827619
• 摩尔折射率: 84.3534 cm^3
• 极化性: 32.643036 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -1.67
• LOG S: -0.21
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6