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

• ChemBase编号: 744297
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(C(=O)NCC2Oc3c(c4ncccc4)cccc3C2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C19H17N3O3/c1-12-17(24-11-22-12)19(23)21-10-14-9-13-5-4-6-15(18(13)25-14)16-7-2-3-8-20-16/h2-8,11,14H,9-10H2,1H3,(H,21,23)
• InChIKey: ZSQPUXVWFHKNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-{[7-(2-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): 1.5938572
• LogD (pH = 7.4): 1.5998478
• Log P: 1.5999333
• 摩尔折射率: 91.3508 cm^3
• 极化性: 36.028316 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: 1.96
• LOG S: -4.62
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4