(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide

• ChemBase编号: 5199
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: N(Cc1cccnc1)([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
• InChI: InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
• InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide
• IUPAC传统名: (2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide
• 别名: N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE

登记号

• PubChem SID: 160968629; 99444027
• PubChem CID: 446504

理论计算性质

JChem

• Acid pKa: 8.709733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4282724
• LogD (pH = 7.4): 1.4782015
• Log P: 1.4998766
• 摩尔折射率: 100.0891 cm^3
• 极化性: 39.747284 Å^3
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.88
• 溶解度: 5.25e-02 g/l

详细说明

DrugBank - DB07556

Drug information: experimental