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

• ChemBase编号: 1834
• 分子式: C21H21N3O5S
• 平均质量: 427.47354
• 单一同位素质量: 427.12019179
• SMILES: c1(c(cccc1C)C(=O)NO)N(S(=O)(=O)c1ccc(cc1)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
• InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]benzamide
• IUPAC传统名: N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]benzamide
• 别名: WAY 151693; n-hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzamide; WAY-151693

登记号

• PubChem SID: 160965289; 46508910
• PubChem CID: 4368

理论计算性质

JChem

• Acid pKa: 9.497544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3235993
• LogD (pH = 7.4): 2.3901668
• Log P: 2.3945966
• 摩尔折射率: 112.59 cm^3
• 极化性: 43.492855 Å^3
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.43
• LOG S: -4.54
• 溶解度: 1.24e-02 g/l

详细说明

DrugBank - DB02071

• Drug Groups: experimental
• Affected Organisms: Humans and other mammals