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

• ChemBase编号: 380436
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1CN(Cc1nc(C(=O)OC)ccc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C20H20N4O3/c1-3-12-24(13-16-10-7-11-17(21-16)20(25)26-2)14-18-22-19(23-27-18)15-8-5-4-6-9-15/h3-11H,1,12-14H2,2H3
• InChIKey: FPTFRYBVHUQZHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5452676
• LogD (pH = 7.4): 3.670109
• Log P: 3.6719573
• 摩尔折射率: 112.7044 cm^3
• 极化性: 39.325863 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.72
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 9