2-(4-chlorophenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 482030
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)COc2ccc(Cl)cc2)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)Cl)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22ClN3O3/c1-14-11-25-15(2)23(27-14)16-3-8-21-17(9-16)10-20(30-21)12-26-22(28)13-29-19-6-4-18(24)5-7-19/h3-9,11,20H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: SVZMPDNYLIOWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chlorophenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(4-chlorophenoxy)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.1897545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9184785
• LogD (pH = 7.4): 2.9185114
• Log P: 2.9185123
• 摩尔折射率: 113.2949 cm^3
• 极化性: 45.499813 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.02
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6