6-methyl-2-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-3-ol

• ChemBase编号: 623738
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1CN(Cc1nc(ccc1O)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1nc(C)ccc1O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-3-11-23(12-16-17(24)10-9-14(2)20-16)13-18-21-19(22-25-18)15-7-5-4-6-8-15/h3-10,24H,1,11-13H2,2H3
• InChIKey: SKGCYKNNBPBDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-3-ol
• IUPAC传统名: 6-methyl-2-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-3-ol
• 别名: 2-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.344498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0963168
• LogD (pH = 7.4): 3.4957218
• Log P: 3.550652
• 摩尔折射率: 107.6235 cm^3
• 极化性: 37.269276 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.38
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7