7-chloro-N-ethyl-N-[(2-fluorophenyl)methyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 461599
• 分子式: C19H18ClFN2O
• 平均质量: 344.8104232
• 单一同位素质量: 344.10916911
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)c(Cl)ccc2)Cc1ccccc1F
• InChI: InChI=1S/C19H18ClFN2O/c1-3-23(12-14-7-4-5-10-16(14)21)19(24)17-11-13-8-6-9-15(20)18(13)22(17)2/h4-11H,3,12H2,1-2H3
• InChIKey: BABZNKWLRBPGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-N-[(2-fluorophenyl)methyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide
• 别名: 7-chloro-N-ethyl-N-(2-fluorobenzyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.341705
• LogD (pH = 7.4): 4.3417053
• Log P: 4.3417053
• 摩尔折射率: 95.1729 cm^3
• 极化性: 36.777744 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.57
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4