3-[(5-ethyl-1,3,4-oxadiazol-2-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase编号: 561770
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(oc(nn1)CC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1nnc(o1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C14H19N3O2/c1-3-13-15-16-14(19-13)17(2)10-9-12(18)11-7-5-4-6-8-11/h4-8,12,18H,3,9-10H2,1-2H3
• InChIKey: VNQVTRVSUNJLBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7246774
• LogD (pH = 7.4): 1.7246778
• Log P: 1.7246779
• 摩尔折射率: 75.3936 cm^3
• 极化性: 27.763342 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.74
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6