1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

• ChemBase编号: 2061
• 分子式: C22H21Cl2NO5
• 平均质量: 450.31184
• 单一同位素质量: 449.07967814
• SMILES: OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O
• Canonical SMILES: OC(=O)CCCCCn1c(cc2c1ccc(c2)OCc1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
• InChIKey: JTGPYFFQVOIJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
• IUPAC传统名: 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
• 别名: 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

登记号

• PubChem SID: 46506154; 160965515
• PubChem CID: 11113761

理论计算性质

JChem

• Acid pKa: 3.3122144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3039923
• LogD (pH = 7.4): -0.7345231
• Log P: 5.5409536
• 摩尔折射率: 114.6013 cm^3
• 极化性: 45.239777 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.51
• LOG S: -5.74
• 溶解度: 8.23e-04 g/l

详细说明

DrugBank - DB02316

Drug information: experimental