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

• ChemBase编号: 623843
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n(nc(n1)c1ccccc1)c1cc2c(OCCO2)cc1)CC1NCCOC1
• Canonical SMILES: C1OCC(NC1)Cc1nc(nn1c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-2-4-15(5-3-1)21-23-20(12-16-14-26-9-8-22-16)25(24-21)17-6-7-18-19(13-17)28-11-10-27-18/h1-7,13,16,22H,8-12,14H2
• InChIKey: VLSFNHSVXFCWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4767397
• LogD (pH = 7.4): 2.2026386
• Log P: 2.7636878
• 摩尔折射率: 115.9814 cm^3
• 极化性: 41.718945 Å^3
• 极化表面积: 70.43 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.15
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 4