N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]azocane-1-carboxamide

• ChemBase编号: 775067
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2CCCCCCC2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NC(=O)N1CCCCCCC1
• InChI: InChI=1S/C18H24N4O3/c1-20-13-16(23)22(18(20)25)15-9-7-8-14(12-15)19-17(24)21-10-5-3-2-4-6-11-21/h7-9,12H,2-6,10-11,13H2,1H3,(H,19,24)
• InChIKey: OZHOZUPREHPIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]azocane-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]azocane-1-carboxamide
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.726268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7461106
• LogD (pH = 7.4): 1.7461085
• Log P: 1.7461106
• 摩尔折射率: 95.2942 cm^3
• 极化性: 35.732708 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2