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

• ChemBase编号: 370659
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CNC(=O)Nc1cc(n2cccc2)c(cc1)OCC)C(C)C
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O3/c1-4-26-16-8-7-14(11-15(16)24-9-5-6-10-24)21-19(25)20-12-17-22-18(13(2)3)27-23-17/h5-11,13H,4,12H2,1-3H3,(H2,20,21,25)
• InChIKey: QVZPRJGFUYHRSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.7434664
• 摩尔折射率: 113.8401 cm^3
• 极化性: 38.84779 Å^3
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.937622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7434664
• LogD (pH = 7.4): 3.7434661

Provided by Chembridge

• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2