5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

• ChemBase编号: 4966
• 分子式: C17H15ClN2O3
• 平均质量: 330.7656
• 单一同位素质量: 330.07712003
• SMILES: c1(NC(=O)c2[nH]c3c(c2)cc(cc3)Cl)ccc(cc1)[C@H](CO)O
• Canonical SMILES: OC[C@@H](c1ccc(cc1)NC(=O)c1cc2c([nH]1)ccc(c2)Cl)O
• InChI: InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
• InChIKey: SHCHFGSUYJUEBR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
• 别名: 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

登记号

• PubChem SID: 160968398; 99443786
• PubChem CID: 24883477

理论计算性质

JChem

• Acid pKa: 11.709326
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.2902534
• LogD (pH = 7.4): 2.2902348
• Log P: 2.2902536
• 摩尔折射率: 90.1387 cm^3
• 极化性: 34.926575 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.98
• 溶解度: 3.47e-02 g/l

详细说明

DrugBank - DB07315

Drug information: experimental