4-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 613801
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(C(=O)NCC2Oc3c(c4ccncc4)cccc3C2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C19H17N3O3/c1-12-17(24-11-22-12)19(23)21-10-15-9-14-3-2-4-16(18(14)25-15)13-5-7-20-8-6-13/h2-8,11,15H,9-10H2,1H3,(H,21,23)
• InChIKey: ZPBCAOWVOMUISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1616565
• LogD (pH = 7.4): 1.2133633
• Log P: 1.214083
• 摩尔折射率: 91.7228 cm^3
• 极化性: 36.024155 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: 1.75
• LOG S: -4.79
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4