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

• ChemBase编号: 686491
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(c3ncccc3)cccc2C1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C19H17N3O3/c1-12-9-17(22-25-12)19(23)21-11-14-10-13-5-4-6-15(18(13)24-14)16-7-2-3-8-20-16/h2-9,14H,10-11H2,1H3,(H,21,23)
• InChIKey: RJQXMHOYAHDRLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.550552
• LogD (pH = 7.4): 2.5565467
• Log P: 2.5566278
• 摩尔折射率: 92.3921 cm^3
• 极化性: 36.031883 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4