3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)but-2-enamide

• ChemBase编号: 537921
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(CNC(=O)C=C(C)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CC(=CC(=O)NCc1cccnc1Oc1ccc(nc1)C)C
• InChI: InChI=1S/C17H19N3O2/c1-12(2)9-16(21)20-10-14-5-4-8-18-17(14)22-15-7-6-13(3)19-11-15/h4-9,11H,10H2,1-3H3,(H,20,21)
• InChIKey: NZJKFUBVPYABLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)but-2-enamide
• 别名: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 14.903769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9579347
• LogD (pH = 7.4): 2.09287
• Log P: 2.0949202
• 摩尔折射率: 85.4104 cm^3
• 极化性: 32.6384 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.96
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5