N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide

• ChemBase编号: 3257
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1cc(ccc1C(=O)NC[C@@H](CC)c1cc2cc[nH]c2cc1)S(=O)(=O)N
• Canonical SMILES: CC[C@@H](c1ccc2c(c1)cc[nH]2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1
• InChIKey: FSRPBGBMEKDSIJ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide
• 别名: N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide

登记号

• PubChem SID: 46508485; 160966699
• PubChem CID: 5496599

理论计算性质

JChem

• Acid pKa: 9.950902
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.575017
• LogD (pH = 7.4): 2.5739503
• Log P: 2.5750308
• 摩尔折射率: 101.7177 cm^3
• 极化性: 40.5866 Å^3
• 极化表面积: 105.05 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: 3.34
• LOG S: -5.06
• 溶解度: 3.24e-03 g/l

详细说明

DrugBank - DB03596

Drug information: experimental