2,6-dimethoxy-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 604742
• 分子式: C22H26N4O6S
• 平均质量: 474.53004
• 单一同位素质量: 474.15730557
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2c(nc(cc2)OC)OC)ccc1)C(C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C22H26N4O6S/c1-13(2)33(28,29)26-16-8-6-7-15(11-16)21-24-18(14(3)32-21)12-23-20(27)17-9-10-19(30-4)25-22(17)31-5/h6-11,13,26H,12H2,1-5H3,(H,23,27)
• InChIKey: AXYLVWVHUJFSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 9.705541
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1264992
• LogD (pH = 7.4): 2.1246321
• Log P: 2.126531
• 摩尔折射率: 132.5789 cm^3
• 极化性: 47.667942 Å^3
• 极化表面积: 132.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.51
• 极化表面积: 132.65 Å^2
• 可自由旋转的化学键: 5