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

• ChemBase编号: 576113
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c(onc1CC)CN(Cc1c(ccc(c1)C)O)CC
• Canonical SMILES: CCN(Cc1cc(C)ccc1O)Cc1onc(n1)CC
• InChI: InChI=1S/C15H21N3O2/c1-4-14-16-15(20-17-14)10-18(5-2)9-12-8-11(3)6-7-13(12)19/h6-8,19H,4-5,9-10H2,1-3H3
• InChIKey: RUJFNSMXSSFPJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.090181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6722467
• LogD (pH = 7.4): 3.1334558
• Log P: 3.2478359
• 摩尔折射率: 80.1784 cm^3
• 极化性: 29.891815 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.5
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6