(2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide

• ChemBase编号: 5494
• 分子式: C23H20N2O4S
• 平均质量: 420.4809
• 单一同位素质量: 420.11437813
• SMILES: O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
• Canonical SMILES: ONC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
• InChIKey: MMOUXLMPQFMDRD-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide
• IUPAC传统名: (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide
• 别名: (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide

登记号

• PubChem SID: 160968922; 99444332
• PubChem CID: 9823454

理论计算性质

JChem

• Acid pKa: 8.691515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6745791
• LogD (pH = 7.4): 3.6533792
• Log P: 3.6748557
• 摩尔折射率: 114.7973 cm^3
• 极化性: 47.570103 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -5.99
• 溶解度: 4.31e-04 g/l

详细说明

DrugBank - DB07861

Drug information: experimental