1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenoxymethyl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 534751
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(nc(n1)COc1ccccc1)C1CNCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1NCC(C1)c1nc(nn1c1ccc2c(c1)OCCO2)COc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-2-4-17(5-3-1)28-14-20-23-21(15-8-9-22-13-15)25(24-20)16-6-7-18-19(12-16)27-11-10-26-18/h1-7,12,15,22H,8-11,13-14H2
• InChIKey: RPQRSVFSPSAANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenoxymethyl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenoxymethyl)-5-(pyrrolidin-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenoxymethyl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64940494
• LogD (pH = 7.4): -0.18882015
• Log P: 2.7091107
• 摩尔折射率: 105.255 cm^3
• 极化性: 41.02132 Å^3
• 极化表面积: 70.43 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.45
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 5