(1R,2S)-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-propylcyclopropane-1-carboxamide

• ChemBase编号: 570243
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)[C@@H]2C[C@@H]2CCC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O5S/c1-4-6-17-14-22(17)24(29)26-15-23-16(2)33-25(27-23)18-7-5-8-19(13-18)28-34(30,31)21-11-9-20(32-3)10-12-21/h5,7-13,17,22,28H,4,6,14-15H2,1-3H3,(H,26,29)/t17-,22+/m0/s1
• InChIKey: DYTRYNWHLYNYEG-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-propylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-propylcyclopropane-1-carboxamide
• 别名: (1R*,2S*)-N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-propylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.9997606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4502826
• LogD (pH = 7.4): 3.3664038
• Log P: 3.4515023
• 摩尔折射率: 138.8589 cm^3
• 极化性: 50.949142 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.79
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6