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

• ChemBase编号: 479256
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C15H17N5O3/c1-2-5-20-9-17-19-13(20)7-16-15(22)18-11-4-3-10-8-23-14(21)12(10)6-11/h3-4,6,9H,2,5,7-8H2,1H3,(H2,16,18,22)
• InChIKey: CDMDMIUOJZUBQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47739685
• LogD (pH = 7.4): 0.47751293
• Log P: 0.47751528
• 摩尔折射率: 86.3542 cm^3
• 极化性: 31.07618 Å^3
• 极化表面积: 98.14 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: 0.6
• LOG S: -2.01
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5