N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 556848
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(oc(cc1)C)C(CNC(=O)c1cc(c2ccc(cc2)O)ccc1)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C22H24N2O3/c1-15-7-12-21(27-15)20(24(2)3)14-23-22(26)18-6-4-5-17(13-18)16-8-10-19(25)11-9-16/h4-13,20,25H,14H2,1-3H3,(H,23,26)
• InChIKey: ONJWIRQKCCRAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(4-hydroxyphenyl)benzamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-4'-hydroxybiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8641405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3930823
• LogD (pH = 7.4): 3.056539
• Log P: 3.4539149
• 摩尔折射率: 106.9927 cm^3
• 极化性: 41.83414 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.58
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6