N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 639246
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H20N4O4/c1-11-5-3-6-12(2)16(11)27-18-13(7-4-8-20-18)10-21-15(24)9-14-17(25)23-19(26)22-14/h3-8,14H,9-10H2,1-2H3,(H,21,24)(H2,22,23,25,26)
• InChIKey: WGQCXTSDHMXDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.612906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5217556
• LogD (pH = 7.4): 1.5192312
• Log P: 1.5218534
• 摩尔折射率: 97.3867 cm^3
• 极化性: 37.283905 Å^3
• 极化表面积: 109.42 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: 3
• Log P: 0.3
• LOG S: -3.45
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6