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

• ChemBase编号: 602712
• 分子式: C23H26FNO4S
• 平均质量: 431.5202432
• 单一同位素质量: 431.15665754
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CC(OCC2)(C)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H26FNO4S/c1-13(26)19-4-5-20(30-19)18-10-16(24)8-15-9-17(29-21(15)18)12-25-22(27)14-6-7-28-23(2,3)11-14/h4-5,8,10,14,17H,6-7,9,11-12H2,1-3H3,(H,25,27)
• InChIKey: RGSNLPOEHRLMIN-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3124123
• LogD (pH = 7.4): 3.3124127
• Log P: 3.3124127
• 摩尔折射率: 113.1317 cm^3
• 极化性: 44.743202 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.97
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5