1-cyclohexyl-3-(2-hydroxypyridin-3-yl)-1-[2-(1H-indol-3-yl)ethyl]urea

• ChemBase编号: 559197
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(Nc1c(nccc1)O)N(CCc1c[nH]c2c1cccc2)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CCc1c[nH]c2c1cccc2)Nc1cccnc1O
• InChI: InChI=1S/C22H26N4O2/c27-21-20(11-6-13-23-21)25-22(28)26(17-7-2-1-3-8-17)14-12-16-15-24-19-10-5-4-9-18(16)19/h4-6,9-11,13,15,17,24H,1-3,7-8,12,14H2,(H,23,27)(H,25,28)
• InChIKey: WYFPDURFJYXHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-hydroxypyridin-3-yl)-1-[2-(1H-indol-3-yl)ethyl]urea
• IUPAC传统名: 1-cyclohexyl-3-(2-hydroxypyridin-3-yl)-1-[2-(1H-indol-3-yl)ethyl]urea
• 别名: N-cyclohexyl-N'-(2-hydroxypyridin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.433286
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.3090644
• LogD (pH = 7.4): 4.308755
• Log P: 4.3091493
• 摩尔折射率: 110.9969 cm^3
• 极化性: 43.018333 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 3.2
• LOG S: -4.69
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5