4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 355519
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1nc(cn1CC(N1CCCC1)c1occc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CCN(C1)C(c1ccco1)Cn1nnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N4O3/c1-2-8-23(7-1)17(18-4-3-9-25-18)14-24-13-16(21-22-24)15-5-6-19-20(12-15)27-11-10-26-19/h3-6,9,12-13,17H,1-2,7-8,10-11,14H2
• InChIKey: FLGNBCZGCQANED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16908473
• LogD (pH = 7.4): 1.5446897
• Log P: 2.835367
• 摩尔折射率: 111.2738 cm^3
• 极化性: 39.739826 Å^3
• 极化表面积: 65.55 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: 0
• Log P: 2.31
• LOG S: -2.84
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5