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

• ChemBase编号: 549320
• 分子式: C20H17FN2O4S
• 平均质量: 400.4233832
• 单一同位素质量: 400.08930625
• SMILES: c1(C(=O)NCC2Oc3c(c4sc(cc4)C(=O)C)cc(cc3C2)F)c(nco1)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C20H17FN2O4S/c1-10-18(26-9-23-10)20(25)22-8-14-6-12-5-13(21)7-15(19(12)27-14)17-4-3-16(28-17)11(2)24/h3-5,7,9,14H,6,8H2,1-2H3,(H,22,25)
• InChIKey: OFARHIGNPHVHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.041692
• LogD (pH = 7.4): 2.041684
• Log P: 2.0416923
• 摩尔折射率: 101.1729 cm^3
• 极化性: 39.080227 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.93
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5