3-methyl-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 325791
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)c1c(ccs1)C)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1sccc1C
• InChI: InChI=1S/C20H19N3O2S/c1-12-7-14-9-15(10-23-20(24)19-13(2)3-6-26-19)25-18(14)16(8-12)17-11-21-4-5-22-17/h3-8,11,15H,9-10H2,1-2H3,(H,23,24)
• InChIKey: CYZHPFOUAWQLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 3-methyl-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3287194
• LogD (pH = 7.4): 3.3287222
• Log P: 3.3287222
• 摩尔折射率: 100.9878 cm^3
• 极化性: 39.57251 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.59
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4