7-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 540256
• 分子式: C20H20FNO5
• 平均质量: 373.3749032
• 单一同位素质量: 373.13255097
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2oc3c(c2C)cccc3F)cc(c1OC)OC
• InChI: InChI=1S/C20H20FNO5/c1-11-13-6-5-7-14(21)18(13)27-17(11)20(23)22-10-12-8-15(24-2)19(26-4)16(9-12)25-3/h5-9H,10H2,1-4H3,(H,22,23)
• InChIKey: RJJSSZRLYVCHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-(3,4,5-trimethoxybenzyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.128005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0342693
• LogD (pH = 7.4): 3.0342693
• Log P: 3.0342693
• 摩尔折射率: 98.0115 cm^3
• 极化性: 37.99258 Å^3
• 极化表面积: 69.93 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.24
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 3