1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 420460
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H15N5O3S/c19-13(14-3-6-22-12-8-15-18-17-12)16-9-1-2-10-11(7-9)21-5-4-20-10/h1-2,7-8H,3-6H2,(H2,14,16,19)(H,15,17,18)
• InChIKey: CBRWLAXHVNAQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.5638742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.79342717
• LogD (pH = 7.4): 0.5775143
• Log P: 0.797071
• 摩尔折射率: 83.8006 cm^3
• 极化性: 31.169075 Å^3
• 极化表面积: 101.16 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: 3
• Log P: 1.3
• LOG S: -2.65
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 5