5-methyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 352043
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(c3ncc(cc3)C)cccc2C1
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C20H19N3O3/c1-12-6-7-17(21-10-12)16-5-3-4-14-9-15(25-19(14)16)11-22-20(24)18-8-13(2)26-23-18/h3-8,10,15H,9,11H2,1-2H3,(H,22,24)
• InChIKey: BFWXUBGGQTZWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.17
• LOG S: -5.57
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.0545475
• LogD (pH = 7.4): 3.0698464
• Log P: 3.070049
• 摩尔折射率: 97.4333 cm^3
• 极化性: 37.79492 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.400795
• 质子受体: 4
• 质子供体: 1