N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 622301
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1oc2c(c1C)cc(cc2)C)O
• InChI: InChI=1S/C21H23NO5/c1-13-7-8-19-18(9-13)14(2)20(27-19)21(24)22-11-15(23)12-26-17-6-4-5-16(10-17)25-3/h4-10,15,23H,11-12H2,1-3H3,(H,22,24)
• InChIKey: HRPKPZNQGRDXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.025722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.009573
• LogD (pH = 7.4): 3.0095727
• Log P: 3.009573
• 摩尔折射率: 101.812 cm^3
• 极化性: 40.006042 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -5.07
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6