N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 517295
• 分子式: C19H21N5O4S
• 平均质量: 415.46614
• 单一同位素质量: 415.13142518
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2ncccc2)cccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccccn1)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H21N5O4S/c1-13-17(12-21-18(25)16-10-6-7-11-20-16)22-19(28-13)14-8-4-5-9-15(14)23-29(26,27)24(2)3/h4-11,23H,12H2,1-3H3,(H,21,25)
• InChIKey: GETPQQICQPNESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyridine-2-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.751118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55210674
• LogD (pH = 7.4): 0.53561413
• Log P: 0.552345
• 摩尔折射率: 117.8066 cm^3
• 极化性: 42.277573 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -5.27
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5