{3-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,4,6-trimethylphenyl}methanol

• ChemBase编号: 395854
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(onc1CNCc1c(c(c(cc1C)C)CO)C)c1occc1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C18H21N3O3/c1-11-7-12(2)15(10-22)13(3)14(11)8-19-9-17-20-18(24-21-17)16-5-4-6-23-16/h4-7,19,22H,8-10H2,1-3H3
• InChIKey: ZNXLHOYYCSJWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,4,6-trimethylphenyl}methanol
• IUPAC传统名: {3-[({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,4,6-trimethylphenyl}methanol
• 别名: {3-[({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]-2,4,6-trimethylphenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9242336
• LogD (pH = 7.4): 3.2342503
• Log P: 3.3594131
• 摩尔折射率: 103.4774 cm^3
• 极化性: 35.151836 Å^3
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.13
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6