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

• ChemBase编号: 621873
• 分子式: C21H24FNO3S
• 平均质量: 389.4835632
• 单一同位素质量: 389.14609285
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CC(C)(C)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H24FNO3S/c1-12(24)17-5-6-18(27-17)16-9-14(22)7-13-8-15(26-20(13)16)11-23-19(25)10-21(2,3)4/h5-7,9,15H,8,10-11H2,1-4H3,(H,23,25)
• InChIKey: HKBUSQOXVDLMEG-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}-3,3-dimethylbutanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 14.48119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9264257
• LogD (pH = 7.4): 3.926426
• Log P: 3.926426
• 摩尔折射率: 103.5756 cm^3
• 极化性: 41.07865 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.62
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6