N-benzyl-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 320267
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1oc2c(c1C)cccc2F)Cc1ccccc1
• InChI: InChI=1S/C19H18FNO3/c1-13-15-8-5-9-16(20)18(15)24-17(13)19(23)21(10-11-22)12-14-6-3-2-4-7-14/h2-9,22H,10-12H2,1H3
• InChIKey: BRTAALCAUPFURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-benzyl-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-benzyl-7-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.040857
• LogD (pH = 7.4): 3.040857
• Log P: 3.0408573
• 摩尔折射率: 89.8109 cm^3
• 极化性: 34.704693 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.94
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5