1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-ethylfuran-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 713485
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(nnn(c1)CC1c2c(CCO1)cccc2)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)CC1OCCc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-2-14-7-8-17(23-14)16-11-21(20-19-16)12-18-15-6-4-3-5-13(15)9-10-22-18/h3-8,11,18H,2,9-10,12H2,1H3
• InChIKey: LLWCXOHUDICCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-ethylfuran-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(5-ethylfuran-2-yl)-1,2,3-triazole
• 别名: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(5-ethyl-2-furyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.612789
• LogD (pH = 7.4): 3.6127892
• Log P: 3.6127892
• 摩尔折射率: 98.7831 cm^3
• 极化性: 34.455196 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.5
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4