1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(1H-imidazol-1-yl)propyl]urea

• ChemBase编号: 865951
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(cncc1)C(CNC(=O)Nc1cc(C(C)(C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC(n1cncc1)C)C(C)(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(22-9-8-19-12-22)11-20-17(23)21-15-10-14(18(2,3)4)6-7-16(15)24-5/h6-10,12-13H,11H2,1-5H3,(H2,20,21,23)
• InChIKey: VTTAHQMTPJMMEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.978169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2834659
• LogD (pH = 7.4): 2.7480454
• Log P: 2.8119736
• 摩尔折射率: 95.9828 cm^3
• 极化性: 36.239754 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.1
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6