2-(5-{3-[(6-benzoyl-1-propylnaphthalen-2-yl)oxy]propoxy}-1H-indol-1-yl)acetic acid

• ChemBase编号: 4243
• 分子式: C33H31NO5
• 平均质量: 521.60294
• 单一同位素质量: 521.2202231
• SMILES: CCCc1c(OCCCOc2cc3c(cc2)n(CC(=O)O)cc3)ccc2c1ccc(c2)C(=O)c1ccccc1
• Canonical SMILES: CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
• InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[(6-benzoyl-1-propylnaphthalen-2-yl)oxy]propoxy}-1H-indol-1-yl)acetic acid
• IUPAC传统名: (5-{3-[(6-benzoyl-1-propylnaphthalen-2-yl)oxy]propoxy}indol-1-yl)acetic acid
• 别名: 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

登记号

• PubChem SID: 160967675; 46506649
• PubChem CID: 6102812

理论计算性质

JChem

• Acid pKa: 3.9562714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.6198864
• LogD (pH = 7.4): 3.9877818
• Log P: 7.171394
• 摩尔折射率: 151.2755 cm^3
• 极化性: 60.848103 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.67
• LOG S: -7.05
• 溶解度: 4.69e-05 g/l

详细说明

DrugBank - DB04689

Drug information: experimental