5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 622932
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(ncoc1C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ncoc1C
• InChI: InChI=1S/C17H16N4O3/c1-11-5-6-14(9-19-11)24-17-13(4-3-7-18-17)8-20-16(22)15-12(2)23-10-21-15/h3-7,9-10H,8H2,1-2H3,(H,20,22)
• InChIKey: XMVKXOAHOOTTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95312345
• LogD (pH = 7.4): 1.0880582
• Log P: 1.0901084
• 摩尔折射率: 86.9648 cm^3
• 极化性: 32.687996 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.04
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5