3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 669346
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)COC2=O)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-20-9-12(8-18-20)10-21(5-6-24-2)17(23)19-14-3-4-15-13(7-14)11-25-16(15)22/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,19,23)
• InChIKey: ULMCVIZDEOOVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.544058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98474437
• LogD (pH = 7.4): 0.9848207
• Log P: 0.9848247
• 摩尔折射率: 104.5305 cm^3
• 极化性: 34.470467 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.38
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6