3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)butyl]urea

• ChemBase编号: 638729
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: N1(CCN(CC1)C)C(CCNC(=O)Nc1cc(C(C)(C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCC(N1CCN(CC1)C)C)C(C)(C)C
• InChI: InChI=1S/C21H36N4O2/c1-16(25-13-11-24(5)12-14-25)9-10-22-20(26)23-18-15-17(21(2,3)4)7-8-19(18)27-6/h7-8,15-16H,9-14H2,1-6H3,(H2,22,23,26)
• InChIKey: RFDWYECZZNTFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)butyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)butyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[3-(4-methylpiperazin-1-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 11.985926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12475773
• LogD (pH = 7.4): 1.6075972
• Log P: 2.8307705
• 摩尔折射率: 112.9769 cm^3
• 极化性: 43.206802 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7