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

• ChemBase编号: 838070
• 分子式: C25H24FNO5S
• 平均质量: 469.5251632
• 单一同位素质量: 469.13592209
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2cc(c(cc2)OC)OC)sc(cc1)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H24FNO5S/c1-14(28)22-6-7-23(33-22)19-12-17(26)10-16-11-18(32-25(16)19)13-27-24(29)9-15-4-5-20(30-2)21(8-15)31-3/h4-8,10,12,18H,9,11,13H2,1-3H3,(H,27,29)
• InChIKey: IVSHTOTZMAAFLF-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-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.28284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7132525
• LogD (pH = 7.4): 3.7132525
• Log P: 3.7132525
• 摩尔折射率: 122.9723 cm^3
• 极化性: 48.35923 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.48
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6