N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

• ChemBase编号: 334138
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C29H27N3O2/c1-19-17-30-20(2)27(32-19)25-15-9-14-23-16-24(34-28(23)25)18-31-29(33)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,17,24,26H,16,18H2,1-2H3,(H,31,33)
• InChIKey: GKLZZWNQXVHXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.303467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3086767
• LogD (pH = 7.4): 4.308694
• Log P: 4.3086944
• 摩尔折射率: 131.9194 cm^3
• 极化性: 52.62013 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 4.72
• LOG S: -7.3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6