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

• ChemBase编号: 369058
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H22N4O3/c1-13-11-24-14(2)20(26-13)15-6-7-19-16(9-15)10-17(29-19)12-25-21(27)18-5-4-8-23-22(18)28-3/h4-9,11,17H,10,12H2,1-3H3,(H,25,27)
• InChIKey: VTAZJRYBIFTEBB-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}-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxypyridine-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.073209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8707529
• LogD (pH = 7.4): 1.8708503
• Log P: 1.8708524
• 摩尔折射率: 107.8183 cm^3
• 极化性: 42.534023 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.24
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4