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

• ChemBase编号: 489324
• 分子式: C23H18FN3O3
• 平均质量: 403.4057232
• 单一同位素质量: 403.13321967
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4cc5c(nc4)cccc5)cc3F)C2)c(nco1)C
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1ocnc1C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H18FN3O3/c1-13-21(29-12-27-13)23(28)26-11-18-8-16-7-15(9-19(24)22(16)30-18)17-6-14-4-2-3-5-20(14)25-10-17/h2-7,9-10,12,18H,8,11H2,1H3,(H,26,28)
• InChIKey: SIIURXXRUMAERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[7-fluoro-5-(3-quinolinyl)-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): 2.7179136
• LogD (pH = 7.4): 2.7319217
• Log P: 2.732112
• 摩尔折射率: 108.0174 cm^3
• 极化性: 43.181213 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: 3.36
• LOG S: -6.3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4