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

• ChemBase编号: 397898
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2CCOCC2)cc1
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-11-22-14(2)20(24-13)16-3-4-19-17(9-16)10-18(27-19)12-23-21(25)15-5-7-26-8-6-15/h3-4,9,11,15,18H,5-8,10,12H2,1-2H3,(H,23,25)
• InChIKey: QWASFHISYGVPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.218536
• LogD (pH = 7.4): 1.2185694
• Log P: 1.2185699
• 摩尔折射率: 101.2787 cm^3
• 极化性: 40.70184 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.63
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4