2-{3-[2-amino-3-cyano-6-(5-methylfuran-2-yl)pyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 425161
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(cc(nc1N)c1oc(cc1)C)c1cc(OCC(=O)N)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCC(=O)N)c1ccc(o1)C
• InChI: InChI=1S/C19H16N4O3/c1-11-5-6-17(26-11)16-8-14(15(9-20)19(22)23-16)12-3-2-4-13(7-12)25-10-18(21)24/h2-8H,10H2,1H3,(H2,21,24)(H2,22,23)
• InChIKey: BFTZVVYVSVDDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-amino-3-cyano-6-(5-methylfuran-2-yl)pyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-amino-3-cyano-6-(5-methylfuran-2-yl)pyridin-4-yl]phenoxy}acetamide
• 别名: 2-{3-[2-amino-3-cyano-6-(5-methyl-2-furyl)pyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.5379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8306606
• LogD (pH = 7.4): 1.8306794
• Log P: 1.8306797
• 摩尔折射率: 96.4476 cm^3
• 极化性: 38.510582 Å^3
• 极化表面积: 128.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 128.16 Å^2