3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 623916
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc2C(=O)OCc2cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C16H18N4O4/c1-20-14(5-6-17-20)13(9-23-2)19-16(22)18-11-4-3-10-8-24-15(21)12(10)7-11/h3-7,13H,8-9H2,1-2H3,(H2,18,19,22)
• InChIKey: VNDWGODLPWEGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.060465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7408162
• LogD (pH = 7.4): 0.74091464
• Log P: 0.74091685
• 摩尔折射率: 99.1815 cm^3
• 极化性: 32.640743 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.99
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5