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

• ChemBase编号: 613164
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(NC(=O)N(C(c2cc3c(OCCO3)cc2)C)C)n[nH]c1c1ccccc1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-13(15-8-9-16-17(12-15)28-11-10-27-16)25(2)20(26)22-19-21-18(23-24-19)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,21,22,23,24,26)
• InChIKey: JMHJYYLMUUFRNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.156606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2992308
• LogD (pH = 7.4): 3.2319276
• Log P: 3.300164
• 摩尔折射率: 117.289 cm^3
• 极化性: 40.131626 Å^3
• 极化表面积: 92.37 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: 5
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.05
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4