N-[(2-aminopyridin-3-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 571615
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(nccc1)N
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C18H18N4O4/c1-24-13-4-6-14(7-5-13)25-11-16-22-15(10-26-16)18(23)21-9-12-3-2-8-20-17(12)19/h2-8,10H,9,11H2,1H3,(H2,19,20)(H,21,23)
• InChIKey: WLVSXHUSAFCMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-2-[(4-methoxyphenoxy)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): 0.16989811
• LogD (pH = 7.4): 1.0731592
• Log P: 1.1299332
• 摩尔折射率: 94.7061 cm^3
• 极化性: 35.50473 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: 0.51
• LOG S: -2.22
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 7