1-cyclohexyl-3-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)urea

• ChemBase编号: 719624
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(CNC(=O)NC2CCCCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(NC1CCCCC1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-9-10-17(13-21-14)25-18-15(6-5-11-20-18)12-22-19(24)23-16-7-3-2-4-8-16/h5-6,9-11,13,16H,2-4,7-8,12H2,1H3,(H2,22,23,24)
• InChIKey: ZDFISIDJIAXJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)urea
• IUPAC传统名: 1-cyclohexyl-3-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)urea
• 别名: N-cyclohexyl-N'-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.260399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2610471
• LogD (pH = 7.4): 2.3959818
• Log P: 2.398032
• 摩尔折射率: 95.3948 cm^3
• 极化性: 36.97329 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.24
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5