(4R)-N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 576902
• 分子式: C22H20N4O4S
• 平均质量: 436.4836
• 单一同位素质量: 436.12052614
• SMILES: c1(nc(c(o1)C)CNC(=O)[C@H]1NC(=O)SC1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C1SC[C@H](N1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H20N4O4S/c1-13-17(11-23-20(28)18-12-31-22(29)26-18)25-21(30-13)15-9-5-6-10-16(15)24-19(27)14-7-3-2-4-8-14/h2-10,18H,11-12H2,1H3,(H,23,28)(H,24,27)(H,26,29)/t18-/m0/s1
• InChIKey: OUMWZNVUTYWTNU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-oxo-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3068204
• LogD (pH = 7.4): 2.3068042
• Log P: 2.3068237
• 摩尔折射率: 128.6495 cm^3
• 极化性: 44.981094 Å^3
• 极化表面积: 113.33 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: 5
• 质子供体: 3
• Log P: 1.08
• LOG S: -5.08
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6