3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 547724
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(OCCO2)cc1)C(c1nnc([nH]1)C)C
• Canonical SMILES: Cc1nnc([nH]1)C(n1cnc(c1c1ccc2c(c1)OCCO2)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-14(22-24-15(2)25-26-22)27-13-23-20(16-6-4-3-5-7-16)21(27)17-8-9-18-19(12-17)29-11-10-28-18/h3-9,12-14H,10-11H2,1-2H3,(H,24,25,26)
• InChIKey: IHLQUFCVDXHSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylimidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole
• 别名: 3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.74
• LOG S: -4.36
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.3831978
• LogD (pH = 7.4): 2.5984018
• Log P: 2.6024334
• 摩尔折射率: 110.69 cm^3
• 极化性: 44.255035 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.912661
• 质子受体: 5
• 质子供体: 1