N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

• ChemBase编号: 4780
• 分子式: C21H21N5O5S
• 平均质量: 455.48694
• 单一同位素质量: 455.1263398
• SMILES: O=S(=O)(O)Nc1ccc(cc1)CC(c1noc(C)n1)(c1noc(C)n1)Cc1ccccc1
• Canonical SMILES: Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O
• InChI: InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
• InChIKey: SXDBFKLPNPUPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
• IUPAC传统名: N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
• 别名: {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID

登记号

• PubChem SID: 99443598; 160968212
• PubChem CID: 6914661

理论计算性质

JChem

• Acid pKa: -1.6135633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4080874
• LogD (pH = 7.4): 1.4080796
• Log P: 2.1974204
• 摩尔折射率: 128.0632 cm^3
• 极化性: 44.190086 Å^3
• 极化表面积: 144.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.54
• LOG S: -3.93
• 溶解度: 5.37e-02 g/l

详细说明

DrugBank - DB07127

Drug information: experimental