4-methyl-2-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenol

• ChemBase编号: 678100
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(noc1CN(Cc1c(ccc(c1)C)O)C)c1ccccc1
• Canonical SMILES: CN(Cc1cc(C)ccc1O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-13-8-9-16(22)15(10-13)11-21(2)12-17-19-18(20-23-17)14-6-4-3-5-7-14/h3-10,22H,11-12H2,1-2H3
• InChIKey: SOLUQAHISRXYMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.099289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2940383
• LogD (pH = 7.4): 3.8763812
• Log P: 4.051535
• 摩尔折射率: 101.5896 cm^3
• 极化性: 34.72654 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.41
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5