1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 745353
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(cc(o1)CNC(=O)Nc1cc(n2cccc2)c(cc1)OCC)C(C)C
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-4-26-19-8-7-15(11-18(19)24-9-5-6-10-24)22-20(25)21-13-16-12-17(14(2)3)23-27-16/h5-12,14H,4,13H2,1-3H3,(H2,21,22,25)
• InChIKey: DHOIPRDKRYXNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N'-[(3-isopropylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.946398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6456516
• LogD (pH = 7.4): 3.6456537
• Log P: 3.645654
• 摩尔折射率: 115.1836 cm^3
• 极化性: 39.706142 Å^3
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.5
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 7