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

• ChemBase编号: 690912
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3c3cnccc3)F)C2)c(nco1)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C19H16FN3O3/c1-11-17(25-10-23-11)19(24)22-9-15-6-13-5-14(20)7-16(18(13)26-15)12-3-2-4-21-8-12/h2-5,7-8,10,15H,6,9H2,1H3,(H,22,24)
• InChIKey: GIJKWPVZVSBJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-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): 1.3152912
• LogD (pH = 7.4): 1.3562224
• Log P: 1.3567849
• 摩尔折射率: 91.9392 cm^3
• 极化性: 35.712807 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: 1.98
• LOG S: -5.07
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4