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

• ChemBase编号: 424698
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)Cc2cc(Cl)ccc2)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22ClN3O2/c1-14-12-25-15(2)23(27-14)17-6-7-21-18(10-17)11-20(29-21)13-26-22(28)9-16-4-3-5-19(24)8-16/h3-8,10,12,20H,9,11,13H2,1-2H3,(H,26,28)
• InChIKey: FBMHBUBELZGGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3-chlorophenyl)-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: 14.50868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.235915
• LogD (pH = 7.4): 3.235948
• Log P: 3.2359486
• 摩尔折射率: 112.0547 cm^3
• 极化性: 44.827587 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.7
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5