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

• ChemBase编号: 565328
• 分子式: C17H14F2N4O4
• 平均质量: 376.3142664
• 单一同位素质量: 376.09831139
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O4/c18-11-4-3-10(6-12(11)19)27-16-9(2-1-5-20-16)8-21-14(24)7-13-15(25)23-17(26)22-13/h1-6,13H,7-8H2,(H,21,24)(H2,22,23,25,26)
• InChIKey: VAURVYKGOOUSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.606678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.78031605
• LogD (pH = 7.4): 0.77775455
• Log P: 0.7804146
• 摩尔折射率: 87.7371 cm^3
• 极化性: 33.311497 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: -0.24
• LOG S: -3.05
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6