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

• ChemBase编号: 568756
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1cscc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1cscc1)C
• InChI: InChI=1S/C20H19N3O2S/c1-12-9-21-13(2)18(23-12)17-5-3-4-14-8-16(25-19(14)17)10-22-20(24)15-6-7-26-11-15/h3-7,9,11,16H,8,10H2,1-2H3,(H,22,24)
• InChIKey: XNEYIDQOJJMVIA-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}thiophene-3-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.925695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.432163
• LogD (pH = 7.4): 2.4321802
• Log P: 2.4321804
• 摩尔折射率: 100.3043 cm^3
• 极化性: 39.574497 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: 3.22
• LOG S: -5.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4