1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 373150
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(C(F)(F)F)cc(NC(=O)N(Cc2nc(c[nH]2)C)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H19F3N4O2/c1-4-25-13-6-5-11(7-12(13)16(17,18)19)22-15(24)23(3)9-14-20-8-10(2)21-14/h5-8H,4,9H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: AGNOVSATNUUJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.535539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5845394
• LogD (pH = 7.4): 2.1931176
• Log P: 2.2122877
• 摩尔折射率: 88.0625 cm^3
• 极化性: 31.900509 Å^3
• 极化表面积: 70.25 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: 3.21
• LOG S: -4.54
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6