(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide

• ChemBase编号: 4897
• 分子式: C16H15F3N2O5S
• 平均质量: 404.3609096
• 单一同位素质量: 404.06537725
• SMILES: c1ccccc1Oc1ccc(cc1)S(=O)(=O)C[C@@](C(F)(F)F)(N)C(=O)NO
• Canonical SMILES: ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N
• InChI: InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
• InChIKey: MKRPIBSCGZAUCH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide
• IUPAC传统名: (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide
• 别名: (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE

登记号

• PubChem SID: 99443717; 160968329
• PubChem CID: 16129579

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.5794723
• LogD (pH = 7.4): 1.5533631
• Log P: 1.5799164
• 摩尔折射率: 88.5871 cm^3
• 极化性: 34.97947 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.598151
• 质子受体: 5

ALOGPS 2.1

• Log P: 2.4
• LOG S: -4.19
• 溶解度: 2.58e-02 g/l

详细说明

DrugBank - DB07246

Drug information: experimental