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

• ChemBase编号: 460640
• 分子式: C20H17FN2O4S
• 平均质量: 400.4233832
• 单一同位素质量: 400.08930625
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C20H17FN2O4S/c1-10-5-16(23-27-10)20(25)22-9-14-7-12-6-13(21)8-15(19(12)26-14)18-4-3-17(28-18)11(2)24/h3-6,8,14H,7,9H2,1-2H3,(H,22,25)
• InChIKey: NZNWWUNKMATXCS-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}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9983866
• LogD (pH = 7.4): 2.9983828
• Log P: 2.9983866
• 摩尔折射率: 102.2142 cm^3
• 极化性: 39.083645 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: 3.8
• LOG S: -6.37
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5