N-[(3-hydroxyphenyl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 337178
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H19NO3/c1-12-7-8-17-16(9-12)13(2)18(23-17)19(22)20(3)11-14-5-4-6-15(21)10-14/h4-10,21H,11H2,1-3H3
• InChIKey: XASAZZUFEFWLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxyphenyl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-hydroxyphenyl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-(3-hydroxybenzyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.798061
• LogD (pH = 7.4): 3.7939596
• Log P: 3.7981133
• 摩尔折射率: 90.3243 cm^3
• 极化性: 34.957214 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.02
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3