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

• ChemBase编号: 440567
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(nc(c(o1)C)CNC(=O)[C@@H]1C[C@@H]1CCC)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O4S/c1-3-9-19-14-21(19)24(29)26-15-23-17(2)32-25(27-23)20-12-7-8-13-22(20)28-33(30,31)16-18-10-5-4-6-11-18/h4-8,10-13,19,21,28H,3,9,14-16H2,1-2H3,(H,26,29)/t19-,21+/m0/s1
• InChIKey: XOQDIVCTKWSWGP-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.366923
• LogD (pH = 7.4): 3.133038
• Log P: 3.3713098
• 摩尔折射率: 136.9831 cm^3
• 极化性: 50.297897 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -6.18
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7