1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase编号: 822642
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1n(cc(n1)CCc1ccccc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: c1ccc(cc1)CCc1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-2-6-15(7-3-1)10-11-16-12-22(21-20-16)13-17-14-23-18-8-4-5-9-19(18)24-17/h1-9,12,17H,10-11,13-14H2
• InChIKey: AFKZVTPHPHNVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-phenylethyl)-1,2,3-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(2-phenylethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8051248
• LogD (pH = 7.4): 3.805129
• Log P: 3.805129
• 摩尔折射率: 101.9494 cm^3
• 极化性: 35.045616 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.68
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5