N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 409675
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1ccc(F)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1oc2c(c1C)ccc(c2)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO4/c1-13-17-8-7-16(25-2)11-18(17)26-19(13)20(24)22(9-10-23)12-14-3-5-15(21)6-4-14/h3-8,11,23H,9-10,12H2,1-2H3
• InChIKey: ZSZYOSYDXZGBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-hydroxyethyl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8831859
• LogD (pH = 7.4): 2.8831859
• Log P: 2.8831859
• 摩尔折射率: 96.2741 cm^3
• 极化性: 37.22606 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6