{2,4,6-trimethyl-3-[({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol

• ChemBase编号: 741940
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1CNCc1c(c(c(cc1C)C)CO)C)C1OCCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C18H25N3O3/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/h7,16,19,22H,4-6,8-10H2,1-3H3
• InChIKey: CNVVFLORXBGJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol
• IUPAC传统名: {2,4,6-trimethyl-3-[({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol
• 别名: {2,4,6-trimethyl-3-[({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6940753
• LogD (pH = 7.4): 2.7231174
• Log P: 2.7806928
• 摩尔折射率: 94.1653 cm^3
• 极化性: 35.32391 Å^3
• 极化表面积: 80.41 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: 0.27
• LOG S: -0.84
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6