6-methoxy-N,3-dimethyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 454803
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CCCOc1cc(ccc1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C22H25NO4/c1-15-7-5-8-18(13-15)26-12-6-11-23(3)22(24)21-16(2)19-10-9-17(25-4)14-20(19)27-21/h5,7-10,13-14H,6,11-12H2,1-4H3
• InChIKey: MGAQWOMZNVCMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9235437
• LogD (pH = 7.4): 3.9235437
• Log P: 3.9235437
• 摩尔折射率: 105.6116 cm^3
• 极化性: 41.229576 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.89
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7