1-(2-methoxy-6-methylphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 465361
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1cccc(c1NC(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-10-6-5-7-12(21-4)14(10)18-15(20)19(3)9-13-16-8-11(2)17-13/h5-8H,9H2,1-4H3,(H,16,17)(H,18,20)
• InChIKey: FWQCMXVPUXUZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-methylphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(2-methoxy-6-methylphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea
• 别名: N'-(2-methoxy-6-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.965755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8633042
• LogD (pH = 7.4): 1.4718717
• Log P: 1.4910526
• 摩尔折射率: 82.3814 cm^3
• 极化性: 30.6502 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.35
• LOG S: -2.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4