N-[3-(dimethylamino)-1-phenylpropyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 450591
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-18-11-10-17(26-4)14-20(18)27-21(15)22(25)23-19(12-13-24(2)3)16-8-6-5-7-9-16/h5-11,14,19H,12-13H2,1-4H3,(H,23,25)
• InChIKey: GUNCBEKTBQYMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.189117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10453665
• LogD (pH = 7.4): 1.6569684
• Log P: 3.3452814
• 摩尔折射率: 107.4234 cm^3
• 极化性: 42.166725 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.16
• LOG S: -5.42
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7