N-[(2-aminopyridin-3-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 514628
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1c(nccc1)N
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C18H18N4O4/c1-24-13-5-2-6-14(8-13)25-11-15-9-16(22-26-15)18(23)21-10-12-4-3-7-20-17(12)19/h2-9H,10-11H2,1H3,(H2,19,20)(H,21,23)
• InChIKey: WDLQESPBPGNXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-5-[(3-methoxyphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.118664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43938679
• LogD (pH = 7.4): 1.3426474
• Log P: 1.3994219
• 摩尔折射率: 95.9892 cm^3
• 极化性: 35.509808 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: 0.57
• LOG S: -2.27
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 7