6-chloro-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 315258
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c(n1C)cc(cc2)Cl)Cc1ccccc1F
• InChI: InChI=1S/C19H18ClFN2O2/c1-22-17-11-15(20)7-6-13(17)10-18(22)19(25)23(8-9-24)12-14-4-2-3-5-16(14)21/h2-7,10-11,24H,8-9,12H2,1H3
• InChIKey: ZQIZHHHSODJWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylindole-2-carboxamide
• 别名: 6-chloro-N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5728855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.294795
• LogD (pH = 7.4): 3.294795
• Log P: 3.294795
• 摩尔折射率: 96.7166 cm^3
• 极化性: 37.39243 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.81
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5