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

• ChemBase编号: 553610
• 分子式: C21H18F2N2O3
• 平均质量: 384.3760264
• 单一同位素质量: 384.12854889
• SMILES: c1(C(=O)NCC2Oc3c(c4cc(c(cc4)F)C)cc(cc3C2)F)c(nco1)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C21H18F2N2O3/c1-11-5-13(3-4-18(11)23)17-8-15(22)6-14-7-16(28-20(14)17)9-24-21(26)19-12(2)25-10-27-19/h3-6,8,10,16H,7,9H2,1-2H3,(H,24,26)
• InChIKey: IZGYREVZUCVCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2305803
• LogD (pH = 7.4): 3.2305722
• Log P: 3.2305806
• 摩尔折射率: 99.3537 cm^3
• 极化性: 38.05337 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.65
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4