1-(3-cyanophenyl)-3-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea

• ChemBase编号: 356671
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(CNC(=O)Nc2cc(C#N)ccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C21H18N4O3/c1-27-18-9-2-3-10-19(18)28-20-16(7-5-11-23-20)14-24-21(26)25-17-8-4-6-15(12-17)13-22/h2-12H,14H2,1H3,(H2,24,25,26)
• InChIKey: UPLPOKCLWUMUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea
• IUPAC传统名: 1-(3-cyanophenyl)-3-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea
• 别名: N-(3-cyanophenyl)-N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.180328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4010003
• LogD (pH = 7.4): 3.4010556
• Log P: 3.401057
• 摩尔折射率: 105.6892 cm^3
• 极化性: 39.71762 Å^3
• 极化表面积: 96.27 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: 1.87
• LOG S: -3.79
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6