1-[2-(butan-2-yloxy)phenyl]-3-[(1-propyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 389921
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(ccn1)CCC)CNC(=O)Nc1c(OC(CC)C)cccc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)Nc1ccccc1OC(CC)C
• InChI: InChI=1S/C18H26N4O2/c1-4-11-22-12-10-19-17(22)13-20-18(23)21-15-8-6-7-9-16(15)24-14(3)5-2/h6-10,12,14H,4-5,11,13H2,1-3H3,(H2,20,21,23)
• InChIKey: IANZFZDRYKQQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(butan-2-yloxy)phenyl]-3-[(1-propyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 3-[(1-propylimidazol-2-yl)methyl]-1-[2-(sec-butoxy)phenyl]urea
• 别名: N-(2-sec-butoxyphenyl)-N'-[(1-propyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.954328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4856324
• LogD (pH = 7.4): 3.0047197
• Log P: 3.0214968
• 摩尔折射率: 95.7127 cm^3
• 极化性: 36.23731 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.4
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8