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

• ChemBase编号: 629325
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(CNC(=O)NC2CCCCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-25-17-11-5-6-12-18(17)26-19-15(8-7-13-21-19)14-22-20(24)23-16-9-3-2-4-10-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3,(H2,22,23,24)
• InChIKey: SLHRQYCRBICUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3266063
• LogD (pH = 7.4): 3.326662
• Log P: 3.326663
• 摩尔折射率: 99.4234 cm^3
• 极化性: 38.624977 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.03
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5