N-[(2S)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

• ChemBase编号: 3585
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C([C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)C)n1ccc2c1cccc2
• Canonical SMILES: C[C@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1
• InChIKey: ZFWHOUCRVSOZJE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(2S)-2-(indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide
• 别名: (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

登记号

• PubChem SID: 160967023; 46505986
• PubChem CID: 446277

理论计算性质

JChem

• Acid pKa: 9.950986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3170211
• LogD (pH = 7.4): 2.315955
• Log P: 2.3170352
• 摩尔折射率: 101.545 cm^3
• 极化性: 40.588696 Å^3
• 极化表面积: 94.19 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: 2.71
• LOG S: -3.96
• 溶解度: 4.11e-02 g/l

详细说明

DrugBank - DB03950

Drug information: experimental