N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 745024
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H20N4O4/c1-12-5-3-6-13(2)17(12)27-18-14(7-4-8-20-18)9-21-15(24)10-23-11-16(25)22-19(23)26/h3-8H,9-11H2,1-2H3,(H,21,24)(H,22,25,26)
• InChIKey: RHNYAXYIZSSCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.296463
• LogD (pH = 7.4): 1.2939672
• Log P: 1.2965605
• 摩尔折射率: 97.8387 cm^3
• 极化性: 37.283905 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 1.79
• LOG S: -3.53
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6