N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 360308
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1c(nccc1)SC)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1cccnc1SC
• InChI: InChI=1S/C22H22N4O3S/c1-13-9-14-11-15(12-24-21(27)16-5-4-8-23-22(16)30-3)29-20(14)17(10-13)18-6-7-19(28-2)26-25-18/h4-10,15H,11-12H2,1-3H3,(H,24,27)
• InChIKey: FUQHXGQXSWGBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.404744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5818255
• LogD (pH = 7.4): 3.5821066
• Log P: 3.5821106
• 摩尔折射率: 118.7691 cm^3
• 极化性: 45.687542 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.28
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4