N-[(2-aminopyridin-3-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 477236
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCc1c(nccc1)N
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C22H20N4O4/c1-28-17-6-4-14-5-7-18(10-16(14)9-17)29-13-20-26-19(12-30-20)22(27)25-11-15-3-2-8-24-21(15)23/h2-10,12H,11,13H2,1H3,(H2,23,24)(H,25,27)
• InChIKey: CGQFEMJMLYHZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1593748
• LogD (pH = 7.4): 2.062636
• Log P: 2.11941
• 摩尔折射率: 111.1563 cm^3
• 极化性: 42.949276 Å^3
• 极化表面积: 112.5 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: 2
• Log P: 1.69
• LOG S: -3.59
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 7