N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl][2-(morpholin-4-yl)ethyl]sulfamoyl}phenyl)-4-pentylbenzamide

• ChemBase编号: 1406
• 分子式: C29H42N4O6S
• 平均质量: 574.73198
• 单一同位素质量: 574.28250608
• SMILES: CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N(CCN1CCOCC1)[C@H](C(C)C)C(=O)NO
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)C(C)C)CCN1CCOCC1
• InChI: InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
• InChIKey: YJNCFXPJICILOK-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl][2-(morpholin-4-yl)ethyl]sulfamoyl}phenyl)-4-pentylbenzamide
• IUPAC传统名: N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl][2-(morpholin-4-yl)ethyl]sulfamoyl}phenyl)-4-pentylbenzamide
• 别名: SC74020; SC 74020; SC-74020

登记号

• PubChem SID: 46508106; 160964866
• PubChem CID: 5288596

理论计算性质

JChem

• Acid pKa: 8.7077465
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.184457
• LogD (pH = 7.4): 4.311455
• Log P: 4.334472
• 摩尔折射率: 157.2425 cm^3
• 极化性: 60.940586 Å^3
• 极化表面积: 128.28 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.78
• LOG S: -4.75
• 溶解度: 1.01e-02 g/l

详细说明

DrugBank - DB01630

Drug information: experimental