1-{4-[2-(tert-butylamino)-3-hydroxy(2H5)propoxy]phenyl}-3-cyclohexylurea

• ChemBase编号: 165199
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C1C(CCCC1)NC(=O)Nc1ccc(cc1)OCC(CO)NC(C)(C)C
• Canonical SMILES: OCC(NC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)23-17(13-24)14-26-18-11-9-16(10-12-18)22-19(25)21-15-7-5-4-6-8-15/h9-12,15,17,23-24H,4-8,13-14H2,1-3H3,(H2,21,22,25)
• InChIKey: FNQWDIBHAKDJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(tert-butylamino)-3-hydroxy(^2H₅)propoxy]phenyl}-3-cyclohexylurea
• IUPAC传统名: 1-{4-[2-(tert-butylamino)-3-hydroxy(^2H₅)propoxy]phenyl}-3-cyclohexylurea
• 别名: N-Cyclohexyl-N'-[2-(tert-butyl)amino-3-hydroxypropoxy]phenylurea-d5

登记号

• PubChem SID: 162259332
• PubChem CID: 71315074

理论计算性质

• Acid pKa: 14.126242
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.32707235
• LogD (pH = 7.4): 0.94556844
• Log P: 2.8019073
• 摩尔折射率: 104.4643 cm^3
• 极化性: 40.534737 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - C987997

Byproduct of labelled Talinolol synthesis.