3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[4-(2-methylpropoxy)phenyl]urea

• ChemBase编号: 426301
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(Nc1ccc(OCC(C)C)cc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)N(CCCc1nccn1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)14-25-17-9-7-16(8-10-17)21-19(24)23(4)12-5-6-18-20-11-13-22(18)3/h7-11,13,15H,5-6,12,14H2,1-4H3,(H,21,24)
• InChIKey: XKCHWVDWYBNIJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1063526
• LogD (pH = 7.4): 2.801363
• Log P: 2.8399143
• 摩尔折射率: 100.844 cm^3
• 极化性: 38.077087 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.41
• LOG S: -3.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8