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

• ChemBase编号: 836416
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc2c(OCCO2)cc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H19N5O3/c1-2-20-10-17-19-14(20)5-6-16-15(21)18-11-3-4-12-13(9-11)23-8-7-22-12/h3-4,9-10H,2,5-8H2,1H3,(H2,16,18,21)
• InChIKey: UHGFYKYESMWHKK-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-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.730693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15027204
• LogD (pH = 7.4): 0.15043165
• Log P: 0.15043388
• 摩尔折射率: 86.9071 cm^3
• 极化性: 31.689804 Å^3
• 极化表面积: 90.3 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: 0.81
• LOG S: -2.21
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5