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

• ChemBase编号: 776129
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(cc(cc2F)c2cnccc2)C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1
• InChI: InChI=1S/C21H20FN3O3/c1-2-4-16-10-19(25-28-16)21(26)24-12-17-8-15-7-14(9-18(22)20(15)27-17)13-5-3-6-23-11-13/h3,5-7,9-11,17H,2,4,8,12H2,1H3,(H,24,26)
• InChIKey: KHTRCXOEUKZWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.38205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2216787
• LogD (pH = 7.4): 3.2797596
• Log P: 3.2805703
• 摩尔折射率: 102.1055 cm^3
• 极化性: 39.38105 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.24
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4