4-{[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]amino}-2-methylpentan-2-ol

• ChemBase编号: 570168
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: [nH]1c2c(c(c1C)CCNC(CC(O)(C)C)C)cc(cc2F)F
• Canonical SMILES: CC(CC(O)(C)C)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C17H24F2N2O/c1-10(9-17(3,4)22)20-6-5-13-11(2)21-16-14(13)7-12(18)8-15(16)19/h7-8,10,20-22H,5-6,9H2,1-4H3
• InChIKey: FJHFFYDDZZZLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]amino}-2-methylpentan-2-ol
• IUPAC传统名: 4-{[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]amino}-2-methylpentan-2-ol
• 别名: 4-{[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]amino}-2-methylpentan-2-ol

理论计算性质

JChem

• Acid pKa: 15.167795
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.33775893
• LogD (pH = 7.4): 0.25912583
• Log P: 2.8875675
• 摩尔折射率: 85.3635 cm^3
• 极化性: 33.400997 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.38
• LOG S: -3.34
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6