N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 661365
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(N2CCCCCCC2)nccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1cccnc1N1CCCCCCC1)C
• InChI: InChI=1S/C20H29N5O3/c1-23-16(19(27)24(2)20(23)28)13-17(26)22-14-15-9-8-10-21-18(15)25-11-6-4-3-5-7-12-25/h8-10,16H,3-7,11-14H2,1-2H3,(H,22,26)
• InChIKey: RVEYFGPQYLDEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.180888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5916381
• LogD (pH = 7.4): 1.2652105
• Log P: 1.289623
• 摩尔折射率: 106.6295 cm^3
• 极化性: 40.396427 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.48
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5