5-cyclopentyl-3-({4-[5-(oxan-2-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 857863
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nnn(c1)Cc1nc(on1)C1CCCC1)c1oc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1nnn(c1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-2-6-13(5-1)19-20-18(22-27-19)12-24-11-14(21-23-24)15-8-9-17(26-15)16-7-3-4-10-25-16/h8-9,11,13,16H,1-7,10,12H2
• InChIKey: ZDUQCSZMXNLPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-({4-[5-(oxan-2-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-({4-[5-(oxan-2-yl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-({4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.236268
• LogD (pH = 7.4): 3.2362683
• Log P: 3.2362683
• 摩尔折射率: 109.5116 cm^3
• 极化性: 38.15364 Å^3
• 极化表面积: 92.0 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 5