2-[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid

• ChemBase编号: 5587
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: NC(=O)Cc1[nH]c2c(c1)cc(CCC)cc2CC(=O)O
• Canonical SMILES: CCCc1cc(CC(=O)O)c2c(c1)cc([nH]2)CC(=O)N
• InChI: InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
• InChIKey: OMLOGGCSARAIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid
• IUPAC传统名: [2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid
• 别名: (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID

登记号

• PubChem SID: 99444429; 160969015
• PubChem CID: 447739

理论计算性质

JChem

• Acid pKa: 4.603581
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9158134
• LogD (pH = 7.4): -0.8603071
• Log P: 1.8631216
• 摩尔折射率: 75.7026 cm^3
• 极化性: 30.05144 Å^3
• 极化表面积: 96.18 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: 1.77
• LOG S: -3.74
• 溶解度: 5.02e-02 g/l

详细说明

DrugBank - DB07958

Drug information: experimental