4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

• ChemBase编号: 5114
• 分子式: C16H16ClN3O3S
• 平均质量: 365.83454
• 单一同位素质量: 365.06009007
• SMILES: O=S(=O)(N)c1cc(ccc1Cl)C(=O)NN1[C@@H](C)Cc2c1cccc2
• Canonical SMILES: C[C@H]1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2
• InChI: InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1
• InChIKey: NDDAHWYSQHTHNT-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide
• IUPAC传统名: lozol
• 别名: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

登记号

• PubChem SID: 99443938; 160968544
• PubChem CID: 12598931

理论计算性质

JChem

• Acid pKa: 8.852897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6393719
• LogD (pH = 7.4): 2.626243
• Log P: 2.6395442
• 摩尔折射率: 103.3134 cm^3
• 极化性: 35.84909 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -4.03
• 溶解度: 3.42e-02 g/l

详细说明

DrugBank - DB07467

Drug information: experimental