N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 687108
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H26N4O3/c24-17(14-23-18(25)13-21-19(23)26)20-12-16(15-8-4-3-5-9-15)22-10-6-1-2-7-11-22/h3-5,8-9,16H,1-2,6-7,10-14H2,(H,20,24)(H,21,26)
• InChIKey: NZVBAUJDULLWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.03447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3911495
• LogD (pH = 7.4): -0.7610587
• Log P: 0.76599187
• 摩尔折射率: 97.7912 cm^3
• 极化性: 37.97796 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6