N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 653492
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: c12cc(oc1ccc(C(=O)NCC(CO)(C)C)c2)C
• Canonical SMILES: OCC(CNC(=O)c1ccc2c(c1)cc(o2)C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-10-6-12-7-11(4-5-13(12)19-10)14(18)16-8-15(2,3)9-17/h4-7,17H,8-9H2,1-3H3,(H,16,18)
• InChIKey: CLCUZWDIYRXYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.635098
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7477795
• LogD (pH = 7.4): 1.7477797
• Log P: 1.7477797
• 摩尔折射率: 73.9409 cm^3
• 极化性: 29.125275 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.87
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4