1-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 316579
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1c2c(c(c(o2)CC)C)cc(c1)Cl)C
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2NC(=O)NC(c1n[nH]c(n1)C)C)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-5-14-8(2)12-6-11(18)7-13(15(12)25-14)21-17(24)19-9(3)16-20-10(4)22-23-16/h6-7,9H,5H2,1-4H3,(H2,19,21,24)(H,20,22,23)
• InChIKey: MUNQCQCFDYDEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.025055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8500793
• LogD (pH = 7.4): 3.8406022
• Log P: 3.8504944
• 摩尔折射率: 98.7746 cm^3
• 极化性: 37.10817 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.87
• LOG S: -5.14
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 4