N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 690595
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCO)c1cc2cc(oc2cc1)C
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H21NO4/c1-14-11-17-12-15(7-8-19(17)25-14)20(23)21(9-10-22)13-16-5-3-4-6-18(16)24-2/h3-8,11-12,22H,9-10,13H2,1-2H3
• InChIKey: REPJIDPLKKFADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5066228
• LogD (pH = 7.4): 2.5066228
• Log P: 2.5066228
• 摩尔折射率: 96.2887 cm^3
• 极化性: 37.55206 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: 2.55
• LOG S: -3.85
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6