1-(5-tert-butyl-2-methoxyphenyl)-3-(2-oxopiperidin-3-yl)urea

• ChemBase编号: 503778
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1CCCNC1=O)C(C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)11-7-8-14(23-4)13(10-11)20-16(22)19-12-6-5-9-18-15(12)21/h7-8,10,12H,5-6,9H2,1-4H3,(H,18,21)(H2,19,20,22)
• InChIKey: RGYABOSGASESMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-(2-oxopiperidin-3-yl)urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-(2-oxopiperidin-3-yl)urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-(2-oxopiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.922875
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.000942
• LogD (pH = 7.4): 2.0009298
• Log P: 2.0009422
• 摩尔折射率: 89.7133 cm^3
• 极化性: 34.009583 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.52
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4